[2-amino-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-(3-chlorophenyl)methanone

C29H25ClN4O2 — CID 10289089

IUPAC[2-amino-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-(3-chlorophenyl)methanone
SMILESNc1ccc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C29H25ClN4O2/c30-22-5-3-4-19(10-22)29(35)26-13-18(8-9-27(26)32)20-12-24(16-33-14-20)36-17-23(31)11-21-15-34-28-7-2-1-6-25(21)28/h1-10,12-16,23,34H,11,17,31-32H2/t23-/m0/s1
InChIKeyJMSLHIHVUFAAJQ-QHCPKHFHSA-N
MW497.00 g/mol
LogP5.65
Rot. Bonds8

About [2-amino-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-(3-chlorophenyl)methanone

[2-amino-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-(3-chlorophenyl)methanone (PubChem CID 10289089) has the molecular formula C29H25ClN4O2 and a molecular weight of 497.00 g/mol. Its IUPAC name is [2-amino-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-(3-chlorophenyl)methanone
PubChem CID10289089
Molecular FormulaC29H25ClN4O2
Molecular Weight497.00 g/mol
Exact Mass496.17
IUPAC Name[2-amino-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-(3-chlorophenyl)methanone
SMILESNc1ccc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C29H25ClN4O2/c30-22-5-3-4-19(10-22)29(35)26-13-18(8-9-27(26)32)20-12-24(16-33-14-20)36-17-23(31)11-21-15-34-28-7-2-1-6-25(21)28/h1-10,12-16,23,34H,11,17,31-32H2/t23-/m0/s1
InChIKeyJMSLHIHVUFAAJQ-QHCPKHFHSA-N
XLogP5.65
TPSA107.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-(3-chlorophenyl)methanone?
The IUPAC name of [2-amino-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-(3-chlorophenyl)methanone (CID 10289089) is [2-amino-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-(3-chlorophenyl)methanone?
The canonical SMILES for [2-amino-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-(3-chlorophenyl)methanone is Nc1ccc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc1C(=O)c1cccc(Cl)c1.
What is the InChIKey of [2-amino-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-(3-chlorophenyl)methanone?
The InChIKey is JMSLHIHVUFAAJQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H25ClN4O2/c30-22-5-3-4-19(10-22)29(35)26-13-18(8-9-27(26)32)20-12-24(16-33-14-20)36-17-23(31)11-21-15-34-28-7-2-1-6-25(21)28/h1-10,12-16,23,34H,11,17,31-32H2/t23-/m0/s1.
What are the key properties of [2-amino-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-(3-chlorophenyl)methanone?
[2-amino-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-(3-chlorophenyl)methanone has a molecular weight of 497.00 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 10289089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).