(3S)-7-(dimethylamino)-3-[4-[[4-[[(3S)-7-(dimethylamino)-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]-[4-[[(3S)-7-(dimethylamino)-1-(6-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]methyl]anilino]-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)heptan-2-one

C76H103N9O6 — CID 10235677

IUPAC(3S)-7-(dimethylamino)-3-[4-[[4-[[(3S)-7-(dimethylamino)-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]-[4-[[(3S)-7-(dimethylamino)-1-(6-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]methyl]anilino]-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)heptan-2-one
SMILESCOc1ccc2c(c1)NC(C)C2CC(=O)[C@H](CCCCN(C)C)Nc1ccc(C(c2ccc(N[C@@H](CCCCN(C)C)C(=O)CC3c4cc(OC)ccc4NC3C)cc2)c2ccc(N[C@@H](CCCCN(C)C)C(=O)CC3c4cc(OC)ccc4NC3C)cc2)cc1
InChIInChI=1S/C76H103N9O6/c1-49-62(61-37-34-60(91-12)45-72(61)79-49)46-73(86)69(19-13-16-40-83(4)5)80-55-28-22-52(23-29-55)76(53-24-30-56(31-25-53)81-70(20-14-17-41-84(6)7)74(87)47-63-50(2)77-67-38-35-58(89-10)43-65(63)67)54-26-32-57(33-27-54)82-71(21-15-18-42-85(8)9)75(88)48-64-51(3)78-68-39-36-59(90-11)44-66(64)68/h22-39,43-45,49-51,62-64,69-71,76-82H,13-21,40-42,46-48H2,1-12H3/t49?,50?,51?,62?,63?,64?,69-,70-,71-,76?/m0/s1
InChIKeyPYPINMUEEUXIBN-JWFOZVJLSA-N
MW1238.72 g/mol
LogP14.10
Rot. Bonds36

About (3S)-7-(dimethylamino)-3-[4-[[4-[[(3S)-7-(dimethylamino)-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]-[4-[[(3S)-7-(dimethylamino)-1-(6-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]methyl]anilino]-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)heptan-2-one

(3S)-7-(dimethylamino)-3-[4-[[4-[[(3S)-7-(dimethylamino)-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]-[4-[[(3S)-7-(dimethylamino)-1-(6-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]methyl]anilino]-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)heptan-2-one (PubChem CID 10235677) has the molecular formula C76H103N9O6 and a molecular weight of 1238.72 g/mol. Its IUPAC name is (3S)-7-(dimethylamino)-3-[4-[[4-[[(3S)-7-(dimethylamino)-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]-[4-[[(3S)-7-(dimethylamino)-1-(6-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]methyl]anilino]-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)heptan-2-one.

Molecular Properties

Compound Name(3S)-7-(dimethylamino)-3-[4-[[4-[[(3S)-7-(dimethylamino)-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]-[4-[[(3S)-7-(dimethylamino)-1-(6-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]methyl]anilino]-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)heptan-2-one
PubChem CID10235677
Molecular FormulaC76H103N9O6
Molecular Weight1238.72 g/mol
Exact Mass1237.80
IUPAC Name(3S)-7-(dimethylamino)-3-[4-[[4-[[(3S)-7-(dimethylamino)-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]-[4-[[(3S)-7-(dimethylamino)-1-(6-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]methyl]anilino]-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)heptan-2-one
SMILESCOc1ccc2c(c1)NC(C)C2CC(=O)[C@H](CCCCN(C)C)Nc1ccc(C(c2ccc(N[C@@H](CCCCN(C)C)C(=O)CC3c4cc(OC)ccc4NC3C)cc2)c2ccc(N[C@@H](CCCCN(C)C)C(=O)CC3c4cc(OC)ccc4NC3C)cc2)cc1
InChIInChI=1S/C76H103N9O6/c1-49-62(61-37-34-60(91-12)45-72(61)79-49)46-73(86)69(19-13-16-40-83(4)5)80-55-28-22-52(23-29-55)76(53-24-30-56(31-25-53)81-70(20-14-17-41-84(6)7)74(87)47-63-50(2)77-67-38-35-58(89-10)43-65(63)67)54-26-32-57(33-27-54)82-71(21-15-18-42-85(8)9)75(88)48-64-51(3)78-68-39-36-59(90-11)44-66(64)68/h22-39,43-45,49-51,62-64,69-71,76-82H,13-21,40-42,46-48H2,1-12H3/t49?,50?,51?,62?,63?,64?,69-,70-,71-,76?/m0/s1
InChIKeyPYPINMUEEUXIBN-JWFOZVJLSA-N
XLogP14.10
TPSA160.80 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001238.72
LogP ≤ 514.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (3S)-7-(dimethylamino)-3-[4-[[4-[[(3S)-7-(dimethylamino)-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]-[4-[[(3S)-7-(dimethylamino)-1-(6-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]methyl]anilino]-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)acetate
CID 21449392
(2S)-2-amino-3-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)propan-1-ol
CID 167214633
(2S,3S)-5-methoxy-2,3-dimethyl-2,3-dihydro-1H-indole
CID 71486083
methyl 2-[2-methyl-5-(2-phenylethoxy)-2,3-dihydro-1H-indol-3-yl]acetate
CID 141320077
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
N-(2,4-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 82084110
methyl 2-(4-fluoroanilino)hexanoate
CID 61353749
N-hydroxy-2-(3-methoxyanilino)hexanamide
CID 87720866
(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride
CID 87971101
(2R)-2-(4-methoxyanilino)pentanoic acid
CID 11085419
2-[2-(dimethylamino)ethylamino]-2-(6-methoxynaphthalen-2-yl)ethanol
CID 61055334
5-(dimethylamino)-1-(6-methoxynaphthalen-2-yl)pentan-1-one
CID 59200508

Frequently Asked Questions

What is the IUPAC name of (3S)-7-(dimethylamino)-3-[4-[[4-[[(3S)-7-(dimethylamino)-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]-[4-[[(3S)-7-(dimethylamino)-1-(6-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]methyl]anilino]-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)heptan-2-one?
The IUPAC name of (3S)-7-(dimethylamino)-3-[4-[[4-[[(3S)-7-(dimethylamino)-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]-[4-[[(3S)-7-(dimethylamino)-1-(6-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]methyl]anilino]-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)heptan-2-one (CID 10235677) is (3S)-7-(dimethylamino)-3-[4-[[4-[[(3S)-7-(dimethylamino)-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]-[4-[[(3S)-7-(dimethylamino)-1-(6-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]methyl]anilino]-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)heptan-2-one.
What is the SMILES notation for (3S)-7-(dimethylamino)-3-[4-[[4-[[(3S)-7-(dimethylamino)-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]-[4-[[(3S)-7-(dimethylamino)-1-(6-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]methyl]anilino]-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)heptan-2-one?
The canonical SMILES for (3S)-7-(dimethylamino)-3-[4-[[4-[[(3S)-7-(dimethylamino)-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]-[4-[[(3S)-7-(dimethylamino)-1-(6-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]methyl]anilino]-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)heptan-2-one is COc1ccc2c(c1)NC(C)C2CC(=O)[C@H](CCCCN(C)C)Nc1ccc(C(c2ccc(N[C@@H](CCCCN(C)C)C(=O)CC3c4cc(OC)ccc4NC3C)cc2)c2ccc(N[C@@H](CCCCN(C)C)C(=O)CC3c4cc(OC)ccc4NC3C)cc2)cc1.
What is the InChIKey of (3S)-7-(dimethylamino)-3-[4-[[4-[[(3S)-7-(dimethylamino)-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]-[4-[[(3S)-7-(dimethylamino)-1-(6-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]methyl]anilino]-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)heptan-2-one?
The InChIKey is PYPINMUEEUXIBN-JWFOZVJLSA-N. The full InChI is InChI=1S/C76H103N9O6/c1-49-62(61-37-34-60(91-12)45-72(61)79-49)46-73(86)69(19-13-16-40-83(4)5)80-55-28-22-52(23-29-55)76(53-24-30-56(31-25-53)81-70(20-14-17-41-84(6)7)74(87)47-63-50(2)77-67-38-35-58(89-10)43-65(63)67)54-26-32-57(33-27-54)82-71(21-15-18-42-85(8)9)75(88)48-64-51(3)78-68-39-36-59(90-11)44-66(64)68/h22-39,43-45,49-51,62-64,69-71,76-82H,13-21,40-42,46-48H2,1-12H3/t49?,50?,51?,62?,63?,64?,69-,70-,71-,76?/m0/s1.
What are the key properties of (3S)-7-(dimethylamino)-3-[4-[[4-[[(3S)-7-(dimethylamino)-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]-[4-[[(3S)-7-(dimethylamino)-1-(6-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]methyl]anilino]-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)heptan-2-one?
(3S)-7-(dimethylamino)-3-[4-[[4-[[(3S)-7-(dimethylamino)-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]-[4-[[(3S)-7-(dimethylamino)-1-(6-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]methyl]anilino]-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)heptan-2-one has a molecular weight of 1238.72 g/mol, XLogP of 14.10, 36 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-(dimethylamino)-3-[4-[[4-[[(3S)-7-(dimethylamino)-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]-[4-[[(3S)-7-(dimethylamino)-1-(6-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)-2-oxoheptan-3-yl]amino]phenyl]methyl]anilino]-1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)heptan-2-one is sourced from PubChem (CID 10235677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).