N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(cyanomethyl)phenoxy]acetamide;molecular hydrogen

C31H34N4O4 — CID 160616832

IUPACN-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(cyanomethyl)phenoxy]acetamide;molecular hydrogen
SMILESCOc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(CC#N)cc1)C(C)=O.[H][H]
InChIInChI=1S/C31H32N4O4.H2/c1-22(36)35(19-24-7-3-6-10-30(24)38-2)20-26(17-25-18-33-29-9-5-4-8-28(25)29)34-31(37)21-39-27-13-11-23(12-14-27)15-16-32;/h3-14,18,26,33H,15,17,19-21H2,1-2H3,(H,34,37);1H
InChIKeyIXCHRPLRBYAKFZ-UHFFFAOYSA-N
MW526.64 g/mol
LogP4.64
Rot. Bonds12

About N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(cyanomethyl)phenoxy]acetamide;molecular hydrogen

N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(cyanomethyl)phenoxy]acetamide;molecular hydrogen (PubChem CID 160616832) has the molecular formula C31H34N4O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(cyanomethyl)phenoxy]acetamide;molecular hydrogen.

Molecular Properties

Compound NameN-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(cyanomethyl)phenoxy]acetamide;molecular hydrogen
PubChem CID160616832
Molecular FormulaC31H34N4O4
Molecular Weight526.64 g/mol
Exact Mass526.26
IUPAC NameN-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(cyanomethyl)phenoxy]acetamide;molecular hydrogen
SMILESCOc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(CC#N)cc1)C(C)=O.[H][H]
InChIInChI=1S/C31H32N4O4.H2/c1-22(36)35(19-24-7-3-6-10-30(24)38-2)20-26(17-25-18-33-29-9-5-4-8-28(25)29)34-31(37)21-39-27-13-11-23(12-14-27)15-16-32;/h3-14,18,26,33H,15,17,19-21H2,1-2H3,(H,34,37);1H
InChIKeyIXCHRPLRBYAKFZ-UHFFFAOYSA-N
XLogP4.64
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-[2-[[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]acetate
CID 18709611
2-[4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]-N-methylacetamide
CID 18709653
N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 18709669
4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]benzoic acid
CID 18709617
4-[2-[[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]benzoic acid
CID 15549914
N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 54139796
N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-(2,4-dichlorophenoxy)butanamide;molecular hydrogen
CID 160690563
N-[3-(1H-indol-3-yl)-2-[[2-[4-(2-methoxyethyl)phenoxy]acetyl]amino]propyl]-3-(2-methoxyphenyl)propanamide
CID 22627581
CID 59880224
CID 59880224
CID 59880226
CID 59880226
N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 57186965
methyl (2S)-2-[[2-(4-cyanophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 41409441

Frequently Asked Questions

What is the IUPAC name of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(cyanomethyl)phenoxy]acetamide;molecular hydrogen?
The IUPAC name of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(cyanomethyl)phenoxy]acetamide;molecular hydrogen (CID 160616832) is N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(cyanomethyl)phenoxy]acetamide;molecular hydrogen.
What is the SMILES notation for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(cyanomethyl)phenoxy]acetamide;molecular hydrogen?
The canonical SMILES for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(cyanomethyl)phenoxy]acetamide;molecular hydrogen is COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(CC#N)cc1)C(C)=O.[H][H].
What is the InChIKey of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(cyanomethyl)phenoxy]acetamide;molecular hydrogen?
The InChIKey is IXCHRPLRBYAKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4.H2/c1-22(36)35(19-24-7-3-6-10-30(24)38-2)20-26(17-25-18-33-29-9-5-4-8-28(25)29)34-31(37)21-39-27-13-11-23(12-14-27)15-16-32;/h3-14,18,26,33H,15,17,19-21H2,1-2H3,(H,34,37);1H.
What are the key properties of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(cyanomethyl)phenoxy]acetamide;molecular hydrogen?
N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(cyanomethyl)phenoxy]acetamide;molecular hydrogen has a molecular weight of 526.64 g/mol, XLogP of 4.64, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(cyanomethyl)phenoxy]acetamide;molecular hydrogen is sourced from PubChem (CID 160616832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).