2-[3-[2-[[(cyanoamino)-(4-methylpiperazin-1-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide

C33H47N7O — CID 58932501

IUPAC2-[3-[2-[[(cyanoamino)-(4-methylpiperazin-1-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide
SMILESCCN(CC)C(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNC(NC#N)N3CCN(C)CC3)c2c1
InChIInChI=1S/C33H47N7O/c1-8-39(9-2)31(41)33(5,6)26-10-11-29-28(21-26)27(30(37-29)25-19-23(3)18-24(4)20-25)12-13-35-32(36-22-34)40-16-14-38(7)15-17-40/h10-11,18-21,32,35-37H,8-9,12-17H2,1-7H3
InChIKeyRHWGGYHXDJDTBZ-UHFFFAOYSA-N
MW557.79 g/mol
LogP4.33
Rot. Bonds11

About 2-[3-[2-[[(cyanoamino)-(4-methylpiperazin-1-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide

2-[3-[2-[[(cyanoamino)-(4-methylpiperazin-1-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide (PubChem CID 58932501) has the molecular formula C33H47N7O and a molecular weight of 557.79 g/mol. Its IUPAC name is 2-[3-[2-[[(cyanoamino)-(4-methylpiperazin-1-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide.

Molecular Properties

Compound Name2-[3-[2-[[(cyanoamino)-(4-methylpiperazin-1-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide
PubChem CID58932501
Molecular FormulaC33H47N7O
Molecular Weight557.79 g/mol
Exact Mass557.38
IUPAC Name2-[3-[2-[[(cyanoamino)-(4-methylpiperazin-1-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide
SMILESCCN(CC)C(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNC(NC#N)N3CCN(C)CC3)c2c1
InChIInChI=1S/C33H47N7O/c1-8-39(9-2)31(41)33(5,6)26-10-11-29-28(21-26)27(30(37-29)25-19-23(3)18-24(4)20-25)12-13-35-32(36-22-34)40-16-14-38(7)15-17-40/h10-11,18-21,32,35-37H,8-9,12-17H2,1-7H3
InChIKeyRHWGGYHXDJDTBZ-UHFFFAOYSA-N
XLogP4.33
TPSA90.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.79
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(cyanoamino)-(4-methylpiperazin-1-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide?
The IUPAC name of 2-[3-[2-[[(cyanoamino)-(4-methylpiperazin-1-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide (CID 58932501) is 2-[3-[2-[[(cyanoamino)-(4-methylpiperazin-1-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide.
What is the SMILES notation for 2-[3-[2-[[(cyanoamino)-(4-methylpiperazin-1-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide?
The canonical SMILES for 2-[3-[2-[[(cyanoamino)-(4-methylpiperazin-1-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide is CCN(CC)C(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNC(NC#N)N3CCN(C)CC3)c2c1.
What is the InChIKey of 2-[3-[2-[[(cyanoamino)-(4-methylpiperazin-1-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide?
The InChIKey is RHWGGYHXDJDTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N7O/c1-8-39(9-2)31(41)33(5,6)26-10-11-29-28(21-26)27(30(37-29)25-19-23(3)18-24(4)20-25)12-13-35-32(36-22-34)40-16-14-38(7)15-17-40/h10-11,18-21,32,35-37H,8-9,12-17H2,1-7H3.
What are the key properties of 2-[3-[2-[[(cyanoamino)-(4-methylpiperazin-1-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide?
2-[3-[2-[[(cyanoamino)-(4-methylpiperazin-1-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide has a molecular weight of 557.79 g/mol, XLogP of 4.33, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[(cyanoamino)-(4-methylpiperazin-1-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide is sourced from PubChem (CID 58932501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).