N-(2-aminophenyl)-7,7-bis(1H-indol-3-yl)heptanamide

C29H30N4O — CID 45271073

IUPACN-(2-aminophenyl)-7,7-bis(1H-indol-3-yl)heptanamide
SMILESNc1ccccc1NC(=O)CCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C29H30N4O/c30-25-13-6-9-16-28(25)33-29(34)17-3-1-2-10-20(23-18-31-26-14-7-4-11-21(23)26)24-19-32-27-15-8-5-12-22(24)27/h4-9,11-16,18-20,31-32H,1-3,10,17,30H2,(H,33,34)
InChIKeyKJPFZGOXSBMBCC-UHFFFAOYSA-N
MW450.59 g/mol
LogP6.95
Rot. Bonds9

About N-(2-aminophenyl)-7,7-bis(1H-indol-3-yl)heptanamide

N-(2-aminophenyl)-7,7-bis(1H-indol-3-yl)heptanamide (PubChem CID 45271073) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is N-(2-aminophenyl)-7,7-bis(1H-indol-3-yl)heptanamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-7,7-bis(1H-indol-3-yl)heptanamide
PubChem CID45271073
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC NameN-(2-aminophenyl)-7,7-bis(1H-indol-3-yl)heptanamide
SMILESNc1ccccc1NC(=O)CCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C29H30N4O/c30-25-13-6-9-16-28(25)33-29(34)17-3-1-2-10-20(23-18-31-26-14-7-4-11-21(23)26)24-19-32-27-15-8-5-12-22(24)27/h4-9,11-16,18-20,31-32H,1-3,10,17,30H2,(H,33,34)
InChIKeyKJPFZGOXSBMBCC-UHFFFAOYSA-N
XLogP6.95
TPSA86.70 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 56.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-7,7-bis(1H-indol-3-yl)heptanamide?
The IUPAC name of N-(2-aminophenyl)-7,7-bis(1H-indol-3-yl)heptanamide (CID 45271073) is N-(2-aminophenyl)-7,7-bis(1H-indol-3-yl)heptanamide.
What is the SMILES notation for N-(2-aminophenyl)-7,7-bis(1H-indol-3-yl)heptanamide?
The canonical SMILES for N-(2-aminophenyl)-7,7-bis(1H-indol-3-yl)heptanamide is Nc1ccccc1NC(=O)CCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of N-(2-aminophenyl)-7,7-bis(1H-indol-3-yl)heptanamide?
The InChIKey is KJPFZGOXSBMBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O/c30-25-13-6-9-16-28(25)33-29(34)17-3-1-2-10-20(23-18-31-26-14-7-4-11-21(23)26)24-19-32-27-15-8-5-12-22(24)27/h4-9,11-16,18-20,31-32H,1-3,10,17,30H2,(H,33,34).
What are the key properties of N-(2-aminophenyl)-7,7-bis(1H-indol-3-yl)heptanamide?
N-(2-aminophenyl)-7,7-bis(1H-indol-3-yl)heptanamide has a molecular weight of 450.59 g/mol, XLogP of 6.95, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-7,7-bis(1H-indol-3-yl)heptanamide is sourced from PubChem (CID 45271073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).