N-[2-[(3R)-1-acetylpyrrolidin-3-yl]oxy-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide

C37H32Cl2N6O3 — CID 71477613

IUPACN-[2-[(3R)-1-acetylpyrrolidin-3-yl]oxy-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
SMILESCC(=O)N1CC[C@@H](Oc2ncccc2NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2[C@@H](C)c2ccc(Cl)cc2)C1
InChIInChI=1S/C37H32Cl2N6O3/c1-22(24-10-12-26(38)13-11-24)45-21-41-33(25-7-4-3-5-8-25)35(45)32-29-15-14-27(39)19-31(29)42-34(32)36(47)43-30-9-6-17-40-37(30)48-28-16-18-44(20-28)23(2)46/h3-15,17,19,21-22,28,42H,16,18,20H2,1-2H3,(H,43,47)/t22-,28+/m0/s1
InChIKeyNMYREZYRAVSOTO-RBISFHTESA-N
MW679.61 g/mol
LogP8.26
Rot. Bonds8

About N-[2-[(3R)-1-acetylpyrrolidin-3-yl]oxy-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide

N-[2-[(3R)-1-acetylpyrrolidin-3-yl]oxy-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide (PubChem CID 71477613) has the molecular formula C37H32Cl2N6O3 and a molecular weight of 679.61 g/mol. Its IUPAC name is N-[2-[(3R)-1-acetylpyrrolidin-3-yl]oxy-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(3R)-1-acetylpyrrolidin-3-yl]oxy-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
PubChem CID71477613
Molecular FormulaC37H32Cl2N6O3
Molecular Weight679.61 g/mol
Exact Mass678.19
IUPAC NameN-[2-[(3R)-1-acetylpyrrolidin-3-yl]oxy-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
SMILESCC(=O)N1CC[C@@H](Oc2ncccc2NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2[C@@H](C)c2ccc(Cl)cc2)C1
InChIInChI=1S/C37H32Cl2N6O3/c1-22(24-10-12-26(38)13-11-24)45-21-41-33(25-7-4-3-5-8-25)35(45)32-29-15-14-27(39)19-31(29)42-34(32)36(47)43-30-9-6-17-40-37(30)48-28-16-18-44(20-28)23(2)46/h3-15,17,19,21-22,28,42H,16,18,20H2,1-2H3,(H,43,47)/t22-,28+/m0/s1
InChIKeyNMYREZYRAVSOTO-RBISFHTESA-N
XLogP8.26
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.61
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-1-acetylpyrrolidin-3-yl]oxy-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[2-[(3R)-1-acetylpyrrolidin-3-yl]oxy-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide (CID 71477613) is N-[2-[(3R)-1-acetylpyrrolidin-3-yl]oxy-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-[(3R)-1-acetylpyrrolidin-3-yl]oxy-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-[(3R)-1-acetylpyrrolidin-3-yl]oxy-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide is CC(=O)N1CC[C@@H](Oc2ncccc2NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2[C@@H](C)c2ccc(Cl)cc2)C1.
What is the InChIKey of N-[2-[(3R)-1-acetylpyrrolidin-3-yl]oxy-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
The InChIKey is NMYREZYRAVSOTO-RBISFHTESA-N. The full InChI is InChI=1S/C37H32Cl2N6O3/c1-22(24-10-12-26(38)13-11-24)45-21-41-33(25-7-4-3-5-8-25)35(45)32-29-15-14-27(39)19-31(29)42-34(32)36(47)43-30-9-6-17-40-37(30)48-28-16-18-44(20-28)23(2)46/h3-15,17,19,21-22,28,42H,16,18,20H2,1-2H3,(H,43,47)/t22-,28+/m0/s1.
What are the key properties of N-[2-[(3R)-1-acetylpyrrolidin-3-yl]oxy-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
N-[2-[(3R)-1-acetylpyrrolidin-3-yl]oxy-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide has a molecular weight of 679.61 g/mol, XLogP of 8.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-1-acetylpyrrolidin-3-yl]oxy-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71477613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).