N-butyl-4-[[5-(3-chloro-N-ethyl-4-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indole-1-carboxamide

C30H32ClN5O2 — CID 58087653

IUPACN-butyl-4-[[5-(3-chloro-N-ethyl-4-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indole-1-carboxamide
SMILESCCCCNC(=O)n1ccc2c(Cc3c[nH]c4ncc(N(CC)c5ccc(OC)c(Cl)c5)cc34)cccc21
InChIInChI=1S/C30H32ClN5O2/c1-4-6-13-32-30(37)36-14-12-24-20(8-7-9-27(24)36)15-21-18-33-29-25(21)16-23(19-34-29)35(5-2)22-10-11-28(38-3)26(31)17-22/h7-12,14,16-19H,4-6,13,15H2,1-3H3,(H,32,37)(H,33,34)
InChIKeyILLMDJIPNFVMSO-UHFFFAOYSA-N
MW530.07 g/mol
LogP7.29
Rot. Bonds9

About N-butyl-4-[[5-(3-chloro-N-ethyl-4-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indole-1-carboxamide

N-butyl-4-[[5-(3-chloro-N-ethyl-4-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indole-1-carboxamide (PubChem CID 58087653) has the molecular formula C30H32ClN5O2 and a molecular weight of 530.07 g/mol. Its IUPAC name is N-butyl-4-[[5-(3-chloro-N-ethyl-4-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indole-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[[5-(3-chloro-N-ethyl-4-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indole-1-carboxamide
PubChem CID58087653
Molecular FormulaC30H32ClN5O2
Molecular Weight530.07 g/mol
Exact Mass529.22
IUPAC NameN-butyl-4-[[5-(3-chloro-N-ethyl-4-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indole-1-carboxamide
SMILESCCCCNC(=O)n1ccc2c(Cc3c[nH]c4ncc(N(CC)c5ccc(OC)c(Cl)c5)cc34)cccc21
InChIInChI=1S/C30H32ClN5O2/c1-4-6-13-32-30(37)36-14-12-24-20(8-7-9-27(24)36)15-21-18-33-29-25(21)16-23(19-34-29)35(5-2)22-10-11-28(38-3)26(31)17-22/h7-12,14,16-19H,4-6,13,15H2,1-3H3,(H,32,37)(H,33,34)
InChIKeyILLMDJIPNFVMSO-UHFFFAOYSA-N
XLogP7.29
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.07
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[5-(3-chloro-N-ethyl-4-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indole-1-carboxamide?
The IUPAC name of N-butyl-4-[[5-(3-chloro-N-ethyl-4-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indole-1-carboxamide (CID 58087653) is N-butyl-4-[[5-(3-chloro-N-ethyl-4-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indole-1-carboxamide.
What is the SMILES notation for N-butyl-4-[[5-(3-chloro-N-ethyl-4-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indole-1-carboxamide?
The canonical SMILES for N-butyl-4-[[5-(3-chloro-N-ethyl-4-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indole-1-carboxamide is CCCCNC(=O)n1ccc2c(Cc3c[nH]c4ncc(N(CC)c5ccc(OC)c(Cl)c5)cc34)cccc21.
What is the InChIKey of N-butyl-4-[[5-(3-chloro-N-ethyl-4-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indole-1-carboxamide?
The InChIKey is ILLMDJIPNFVMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O2/c1-4-6-13-32-30(37)36-14-12-24-20(8-7-9-27(24)36)15-21-18-33-29-25(21)16-23(19-34-29)35(5-2)22-10-11-28(38-3)26(31)17-22/h7-12,14,16-19H,4-6,13,15H2,1-3H3,(H,32,37)(H,33,34).
What are the key properties of N-butyl-4-[[5-(3-chloro-N-ethyl-4-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indole-1-carboxamide?
N-butyl-4-[[5-(3-chloro-N-ethyl-4-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indole-1-carboxamide has a molecular weight of 530.07 g/mol, XLogP of 7.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[5-(3-chloro-N-ethyl-4-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indole-1-carboxamide is sourced from PubChem (CID 58087653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).