3,5-diamino-6-chloro-N-[8-[1-[2-(4-methylphenyl)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide

C31H33ClN8O2 — CID 58447544

IUPAC3,5-diamino-6-chloro-N-[8-[1-[2-(4-methylphenyl)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide
SMILESCc1ccc(CCn2ccc3c(C(=O)N4CCC5(CCC(NC(=O)c6nc(Cl)c(N)nc6N)=N5)CC4)cccc32)cc1
InChIInChI=1S/C31H33ClN8O2/c1-19-5-7-20(8-6-19)10-15-39-16-11-21-22(3-2-4-23(21)39)30(42)40-17-13-31(14-18-40)12-9-24(38-31)35-29(41)25-27(33)37-28(34)26(32)36-25/h2-8,11,16H,9-10,12-15,17-18H2,1H3,(H4,33,34,37)(H,35,38,41)
InChIKeyQFJGUWZMNMVOPR-UHFFFAOYSA-N
MW585.11 g/mol
LogP4.40
Rot. Bonds5

About 3,5-diamino-6-chloro-N-[8-[1-[2-(4-methylphenyl)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[1-[2-(4-methylphenyl)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide (PubChem CID 58447544) has the molecular formula C31H33ClN8O2 and a molecular weight of 585.11 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[1-[2-(4-methylphenyl)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[8-[1-[2-(4-methylphenyl)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide
PubChem CID58447544
Molecular FormulaC31H33ClN8O2
Molecular Weight585.11 g/mol
Exact Mass584.24
IUPAC Name3,5-diamino-6-chloro-N-[8-[1-[2-(4-methylphenyl)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide
SMILESCc1ccc(CCn2ccc3c(C(=O)N4CCC5(CCC(NC(=O)c6nc(Cl)c(N)nc6N)=N5)CC4)cccc32)cc1
InChIInChI=1S/C31H33ClN8O2/c1-19-5-7-20(8-6-19)10-15-39-16-11-21-22(3-2-4-23(21)39)30(42)40-17-13-31(14-18-40)12-9-24(38-31)35-29(41)25-27(33)37-28(34)26(32)36-25/h2-8,11,16H,9-10,12-15,17-18H2,1H3,(H4,33,34,37)(H,35,38,41)
InChIKeyQFJGUWZMNMVOPR-UHFFFAOYSA-N
XLogP4.40
TPSA144.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.11
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3,5-diamino-6-chloro-N-[8-[1-[2-(4-methylphenyl)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[1-[2-(4-methylphenyl)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[8-[1-[2-(4-methylphenyl)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide (CID 58447544) is 3,5-diamino-6-chloro-N-[8-[1-[2-(4-methylphenyl)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[8-[1-[2-(4-methylphenyl)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[8-[1-[2-(4-methylphenyl)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide is Cc1ccc(CCn2ccc3c(C(=O)N4CCC5(CCC(NC(=O)c6nc(Cl)c(N)nc6N)=N5)CC4)cccc32)cc1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[1-[2-(4-methylphenyl)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is QFJGUWZMNMVOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN8O2/c1-19-5-7-20(8-6-19)10-15-39-16-11-21-22(3-2-4-23(21)39)30(42)40-17-13-31(14-18-40)12-9-24(38-31)35-29(41)25-27(33)37-28(34)26(32)36-25/h2-8,11,16H,9-10,12-15,17-18H2,1H3,(H4,33,34,37)(H,35,38,41).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[1-[2-(4-methylphenyl)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[1-[2-(4-methylphenyl)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 585.11 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[8-[1-[2-(4-methylphenyl)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58447544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).