2-[amino(1H-indol-3-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methyl-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)butanamide

C31H39Cl2N5O2 — CID 22437311

IUPAC2-[amino(1H-indol-3-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methyl-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)butanamide
SMILESCC(=O)C(C(=O)N(C)Cc1ccc(Cl)c(Cl)c1)(C(N)c1c[nH]c2ccccc12)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C31H39Cl2N5O2/c1-21(39)31(29(34)25-19-35-28-9-5-4-8-24(25)28,30(40)36(2)20-22-10-11-26(32)27(33)18-22)38-16-12-23(13-17-38)37-14-6-3-7-15-37/h4-5,8-11,18-19,23,29,35H,3,6-7,12-17,20,34H2,1-2H3
InChIKeyQSSPDQAAXLSAMZ-UHFFFAOYSA-N
MW584.59 g/mol
LogP5.41
Rot. Bonds8

About 2-[amino(1H-indol-3-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methyl-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)butanamide

2-[amino(1H-indol-3-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methyl-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)butanamide (PubChem CID 22437311) has the molecular formula C31H39Cl2N5O2 and a molecular weight of 584.59 g/mol. Its IUPAC name is 2-[amino(1H-indol-3-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methyl-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)butanamide.

Molecular Properties

Compound Name2-[amino(1H-indol-3-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methyl-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)butanamide
PubChem CID22437311
Molecular FormulaC31H39Cl2N5O2
Molecular Weight584.59 g/mol
Exact Mass583.25
IUPAC Name2-[amino(1H-indol-3-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methyl-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)butanamide
SMILESCC(=O)C(C(=O)N(C)Cc1ccc(Cl)c(Cl)c1)(C(N)c1c[nH]c2ccccc12)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C31H39Cl2N5O2/c1-21(39)31(29(34)25-19-35-28-9-5-4-8-24(25)28,30(40)36(2)20-22-10-11-26(32)27(33)18-22)38-16-12-23(13-17-38)37-14-6-3-7-15-37/h4-5,8-11,18-19,23,29,35H,3,6-7,12-17,20,34H2,1-2H3
InChIKeyQSSPDQAAXLSAMZ-UHFFFAOYSA-N
XLogP5.41
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.59
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-acetyl-2-[amino(1H-indol-3-yl)methyl]-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-trimethylphenyl)methyl]butanamide
CID 22437322
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 19074601
3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]-N-[(3,4,5-trichlorophenyl)methyl]propanamide
CID 19074829
N-[(3,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 26622391
N-acetyl-3-amino-3-(1H-indol-3-yl)-4-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-triethoxyphenyl)methyl]pentanamide
CID 67623380
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide
CID 57173082
3-amino-N-[(3,4-dichlorophenyl)methyl]-N,2,2,3-tetramethylbutanamide
CID 65269415
3-(3,4-dichlorophenyl)-1-[4-[4-(1H-indol-3-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 70166096
(2R)-2-amino-N-[(3,4-dichlorophenyl)methyl]-N,3,3-trimethylbutanamide
CID 103929088
N-cyclopropyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methylpropanamide
CID 42771067
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 55412914
(2R)-2-amino-N-[(3,4-dichlorophenyl)methyl]-N,4-dimethylpentanamide
CID 93367571

Frequently Asked Questions

What is the IUPAC name of 2-[amino(1H-indol-3-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methyl-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)butanamide?
The IUPAC name of 2-[amino(1H-indol-3-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methyl-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)butanamide (CID 22437311) is 2-[amino(1H-indol-3-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methyl-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)butanamide.
What is the SMILES notation for 2-[amino(1H-indol-3-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methyl-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)butanamide?
The canonical SMILES for 2-[amino(1H-indol-3-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methyl-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)butanamide is CC(=O)C(C(=O)N(C)Cc1ccc(Cl)c(Cl)c1)(C(N)c1c[nH]c2ccccc12)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 2-[amino(1H-indol-3-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methyl-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)butanamide?
The InChIKey is QSSPDQAAXLSAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39Cl2N5O2/c1-21(39)31(29(34)25-19-35-28-9-5-4-8-24(25)28,30(40)36(2)20-22-10-11-26(32)27(33)18-22)38-16-12-23(13-17-38)37-14-6-3-7-15-37/h4-5,8-11,18-19,23,29,35H,3,6-7,12-17,20,34H2,1-2H3.
What are the key properties of 2-[amino(1H-indol-3-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methyl-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)butanamide?
2-[amino(1H-indol-3-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methyl-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)butanamide has a molecular weight of 584.59 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(1H-indol-3-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methyl-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)butanamide is sourced from PubChem (CID 22437311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).