N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-1-methylindole-5-carboxamide

C36H33N5O3 — CID 67113176

IUPACN-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-1-methylindole-5-carboxamide
SMILESCn1ccc2cc(C(=O)Nc3ccc(-n4ccc5cc(NC(=O)c6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21
InChIInChI=1S/C36H33N5O3/c1-39-18-14-25-22-27(4-12-33(25)39)36(44)37-28-5-10-31(11-6-28)41-21-15-26-23-29(7-13-34(26)41)38-35(43)24-2-8-30(9-3-24)40-19-16-32(42)17-20-40/h2-15,18,21-23,32,42H,16-17,19-20H2,1H3,(H,37,44)(H,38,43)
InChIKeyBQQNBKNDQQJFCQ-UHFFFAOYSA-N
MW583.69 g/mol
LogP6.59
Rot. Bonds6

About N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-1-methylindole-5-carboxamide

N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-1-methylindole-5-carboxamide (PubChem CID 67113176) has the molecular formula C36H33N5O3 and a molecular weight of 583.69 g/mol. Its IUPAC name is N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-1-methylindole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-1-methylindole-5-carboxamide
PubChem CID67113176
Molecular FormulaC36H33N5O3
Molecular Weight583.69 g/mol
Exact Mass583.26
IUPAC NameN-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-1-methylindole-5-carboxamide
SMILESCn1ccc2cc(C(=O)Nc3ccc(-n4ccc5cc(NC(=O)c6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21
InChIInChI=1S/C36H33N5O3/c1-39-18-14-25-22-27(4-12-33(25)39)36(44)37-28-5-10-31(11-6-28)41-21-15-26-23-29(7-13-34(26)41)38-35(43)24-2-8-30(9-3-24)40-19-16-32(42)17-20-40/h2-15,18,21-23,32,42H,16-17,19-20H2,1H3,(H,37,44)(H,38,43)
InChIKeyBQQNBKNDQQJFCQ-UHFFFAOYSA-N
XLogP6.59
TPSA91.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-1-methylindole-5-carboxamide?
The IUPAC name of N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-1-methylindole-5-carboxamide (CID 67113176) is N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-1-methylindole-5-carboxamide.
What is the SMILES notation for N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-1-methylindole-5-carboxamide?
The canonical SMILES for N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-1-methylindole-5-carboxamide is Cn1ccc2cc(C(=O)Nc3ccc(-n4ccc5cc(NC(=O)c6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21.
What is the InChIKey of N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-1-methylindole-5-carboxamide?
The InChIKey is BQQNBKNDQQJFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O3/c1-39-18-14-25-22-27(4-12-33(25)39)36(44)37-28-5-10-31(11-6-28)41-21-15-26-23-29(7-13-34(26)41)38-35(43)24-2-8-30(9-3-24)40-19-16-32(42)17-20-40/h2-15,18,21-23,32,42H,16-17,19-20H2,1H3,(H,37,44)(H,38,43).
What are the key properties of N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-1-methylindole-5-carboxamide?
N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-1-methylindole-5-carboxamide has a molecular weight of 583.69 g/mol, XLogP of 6.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-1-methylindole-5-carboxamide is sourced from PubChem (CID 67113176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).