N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C30H34FN3O5S — CID 4177607

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(C)C)S(=O)(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C30H34FN3O5S/c1-21(2)34(40(36,37)25-12-10-24(31)11-13-25)20-30(35)33(19-22-9-14-28(38-3)29(17-22)39-4)16-15-23-18-32-27-8-6-5-7-26(23)27/h5-14,17-18,21,32H,15-16,19-20H2,1-4H3
InChIKeyQXKHRMLTLZWKEF-UHFFFAOYSA-N
MW567.68 g/mol
LogP4.99
Rot. Bonds12

About N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 4177607) has the molecular formula C30H34FN3O5S and a molecular weight of 567.68 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
PubChem CID4177607
Molecular FormulaC30H34FN3O5S
Molecular Weight567.68 g/mol
Exact Mass567.22
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(C)C)S(=O)(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C30H34FN3O5S/c1-21(2)34(40(36,37)25-12-10-24(31)11-13-25)20-30(35)33(19-22-9-14-28(38-3)29(17-22)39-4)16-15-23-18-32-27-8-6-5-7-26(23)27/h5-14,17-18,21,32H,15-16,19-20H2,1-4H3
InChIKeyQXKHRMLTLZWKEF-UHFFFAOYSA-N
XLogP4.99
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.68
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide
CID 681823
(1S)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
CID 139267730
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)benzene-1-sulfonamide
CID 24825388
3,4-Difluoro-N-{(E)-3-[5-fluoro-1-(3-methoxybenzyl)-3-methyl-1H-indol-7-yl]acryloyl}benzenesulfonamide
CID 44627718
N-Cyclohexyl-2-(3,4-dimethoxy-phenyl)-2-[(2-1H-indol-3-yl-acetyl)-phenyl-amino]-acetamide
CID 3190755
1-[(1S)-1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 139399439
N-{4-[(2-fluorobenzyl)oxy]-3-methoxybenzyl}-2-(1H-indol-3-yl)ethanamine hydrochloride
CID 2982322
N-(4-{[2-(5-methoxy-1H-indol-3-yl)ethyl]sulfamoyl}phenyl)acetamide
CID 3161294
2-[(4-Acetylamino-phenyl)-(2-1H-indol-3-yl-acetyl)-amino]-N-cyclohexyl-2-(3,4-dimethoxy-phenyl)-acetamide
CID 3190761
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 3731757
N-[(E)-1-[2-(1H-Indol-3-yl)-ethylcarbamoyl]-2-(4-methoxy-phenyl)-vinyl]-3,4-dimethoxy-benzamide
CID 5909256
N-[1-{[Acetyl-(4-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-(4-phenyl-piperazin-1-yl)-acetamide
CID 10506929

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 4177607) is N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide is COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(C)C)S(=O)(=O)c2ccc(F)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is QXKHRMLTLZWKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O5S/c1-21(2)34(40(36,37)25-12-10-24(31)11-13-25)20-30(35)33(19-22-9-14-28(38-3)29(17-22)39-4)16-15-23-18-32-27-8-6-5-7-26(23)27/h5-14,17-18,21,32H,15-16,19-20H2,1-4H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 567.68 g/mol, XLogP of 4.99, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 4177607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).