dimethyl (1R,12S)-10-[5-[(6-methoxycarbonyl-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3,4-dicarboxylate

C35H26N4O10 — CID 100930826

IUPACdimethyl (1R,12S)-10-[5-[(6-methoxycarbonyl-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3,4-dicarboxylate
SMILESCOC(=O)c1ccc2cc(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@H]6C[C@@]67C5=CC(=O)c5[nH]c(C(=O)OC)c(C(=O)OC)c57)cc4c3)oc2c1
InChIInChI=1S/C35H26N4O10/c1-46-32(43)16-5-4-15-10-24(49-23(15)11-16)30(41)36-19-6-7-20-17(8-19)9-21(37-20)31(42)39-14-18-13-35(18)25(39)12-22(40)28-27(35)26(33(44)47-2)29(38-28)34(45)48-3/h4-12,18,37-38H,13-14H2,1-3H3,(H,36,41)/t18-,35+/m1/s1
InChIKeyQFQHPHCYTXIUSN-CDAMAVENSA-N
MW662.61 g/mol
LogP4.35
Rot. Bonds6

About dimethyl (1R,12S)-10-[5-[(6-methoxycarbonyl-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3,4-dicarboxylate

dimethyl (1R,12S)-10-[5-[(6-methoxycarbonyl-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3,4-dicarboxylate (PubChem CID 100930826) has the molecular formula C35H26N4O10 and a molecular weight of 662.61 g/mol. Its IUPAC name is dimethyl (1R,12S)-10-[5-[(6-methoxycarbonyl-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,12S)-10-[5-[(6-methoxycarbonyl-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3,4-dicarboxylate
PubChem CID100930826
Molecular FormulaC35H26N4O10
Molecular Weight662.61 g/mol
Exact Mass662.16
IUPAC Namedimethyl (1R,12S)-10-[5-[(6-methoxycarbonyl-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3,4-dicarboxylate
SMILESCOC(=O)c1ccc2cc(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@H]6C[C@@]67C5=CC(=O)c5[nH]c(C(=O)OC)c(C(=O)OC)c57)cc4c3)oc2c1
InChIInChI=1S/C35H26N4O10/c1-46-32(43)16-5-4-15-10-24(49-23(15)11-16)30(41)36-19-6-7-20-17(8-19)9-21(37-20)31(42)39-14-18-13-35(18)25(39)12-22(40)28-27(35)26(33(44)47-2)29(38-28)34(45)48-3/h4-12,18,37-38H,13-14H2,1-3H3,(H,36,41)/t18-,35+/m1/s1
InChIKeyQFQHPHCYTXIUSN-CDAMAVENSA-N
XLogP4.35
TPSA190.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.61
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl (1R,12S)-10-[5-[(6-methoxycarbonyl-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3,4-dicarboxylate 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 (1R,12S)-7-oxo-4-(trifluoromethyl)-10-[5-[(4,5,6-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 100990081
N-[2-(7-hydroxy-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide
CID 166849413
methyl 5-[[5-[[(1S,12R)-10-acetyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 10698851
5-amino-N-[2-(3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 123862825
N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 24741823
N-[2-(8a-iodo-1-methyl-4-oxo-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide
CID 71096513
5-amino-N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.5.0.01,12.02,6]tetradeca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 126698353
[1-tert-butyl-2-[[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]carbamoyl]indol-5-yl] carbamate
CID 154036947
methyl (1S,12R)-10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 23628877
prop-2-enyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 10792011
benzyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 10531041
tert-butyl N-[2-[[2-[(13S)-3,13-dimethyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate
CID 126698510

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,12S)-10-[5-[(6-methoxycarbonyl-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3,4-dicarboxylate?
The IUPAC name of dimethyl (1R,12S)-10-[5-[(6-methoxycarbonyl-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3,4-dicarboxylate (CID 100930826) is dimethyl (1R,12S)-10-[5-[(6-methoxycarbonyl-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (1R,12S)-10-[5-[(6-methoxycarbonyl-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3,4-dicarboxylate?
The canonical SMILES for dimethyl (1R,12S)-10-[5-[(6-methoxycarbonyl-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3,4-dicarboxylate is COC(=O)c1ccc2cc(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@H]6C[C@@]67C5=CC(=O)c5[nH]c(C(=O)OC)c(C(=O)OC)c57)cc4c3)oc2c1.
What is the InChIKey of dimethyl (1R,12S)-10-[5-[(6-methoxycarbonyl-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3,4-dicarboxylate?
The InChIKey is QFQHPHCYTXIUSN-CDAMAVENSA-N. The full InChI is InChI=1S/C35H26N4O10/c1-46-32(43)16-5-4-15-10-24(49-23(15)11-16)30(41)36-19-6-7-20-17(8-19)9-21(37-20)31(42)39-14-18-13-35(18)25(39)12-22(40)28-27(35)26(33(44)47-2)29(38-28)34(45)48-3/h4-12,18,37-38H,13-14H2,1-3H3,(H,36,41)/t18-,35+/m1/s1.
What are the key properties of dimethyl (1R,12S)-10-[5-[(6-methoxycarbonyl-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3,4-dicarboxylate?
dimethyl (1R,12S)-10-[5-[(6-methoxycarbonyl-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3,4-dicarboxylate has a molecular weight of 662.61 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,12S)-10-[5-[(6-methoxycarbonyl-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3,4-dicarboxylate is sourced from PubChem (CID 100930826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).