N-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide

C43H42Cl2N8O3 — CID 71155426

IUPACN-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)NC1CCN(c2ncccc2NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2C(C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C43H42Cl2N8O3/c1-26(28-12-14-30(44)15-13-28)53-25-47-38(29-8-4-3-5-9-29)40(53)37-33-17-16-31(45)24-35(33)49-39(37)43(56)50-34-10-6-20-46-41(34)51-22-18-32(19-23-51)48-42(55)36-11-7-21-52(36)27(2)54/h3-6,8-10,12-17,20,24-26,32,36,49H,7,11,18-19,21-23H2,1-2H3,(H,48,55)(H,50,56)/t26?,36-/m0/s1
InChIKeyMNDQEWIYCAUSMA-CXRNNAKRSA-N
MW789.77 g/mol
LogP8.36
Rot. Bonds9

About N-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide

N-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide (PubChem CID 71155426) has the molecular formula C43H42Cl2N8O3 and a molecular weight of 789.77 g/mol. Its IUPAC name is N-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
PubChem CID71155426
Molecular FormulaC43H42Cl2N8O3
Molecular Weight789.77 g/mol
Exact Mass788.28
IUPAC NameN-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)NC1CCN(c2ncccc2NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2C(C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C43H42Cl2N8O3/c1-26(28-12-14-30(44)15-13-28)53-25-47-38(29-8-4-3-5-9-29)40(53)37-33-17-16-31(45)24-35(33)49-39(37)43(56)50-34-10-6-20-46-41(34)51-22-18-32(19-23-51)48-42(55)36-11-7-21-52(36)27(2)54/h3-6,8-10,12-17,20,24-26,32,36,49H,7,11,18-19,21-23H2,1-2H3,(H,48,55)(H,50,56)/t26?,36-/m0/s1
InChIKeyMNDQEWIYCAUSMA-CXRNNAKRSA-N
XLogP8.36
TPSA128.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.77
LogP ≤ 58.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide (CID 71155426) is N-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide is CC(=O)N1CCC[C@H]1C(=O)NC1CCN(c2ncccc2NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2C(C)c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
The InChIKey is MNDQEWIYCAUSMA-CXRNNAKRSA-N. The full InChI is InChI=1S/C43H42Cl2N8O3/c1-26(28-12-14-30(44)15-13-28)53-25-47-38(29-8-4-3-5-9-29)40(53)37-33-17-16-31(45)24-35(33)49-39(37)43(56)50-34-10-6-20-46-41(34)51-22-18-32(19-23-51)48-42(55)36-11-7-21-52(36)27(2)54/h3-6,8-10,12-17,20,24-26,32,36,49H,7,11,18-19,21-23H2,1-2H3,(H,48,55)(H,50,56)/t26?,36-/m0/s1.
What are the key properties of N-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
N-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide has a molecular weight of 789.77 g/mol, XLogP of 8.36, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71155426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).