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

C41H38Cl2N6O4 — CID 123988184

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-indole-2-carboxamide
SMILESC[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2O[C@@H]2CCN(C(=O)C3CCOCC3)C2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C41H38Cl2N6O4/c1-25(26-9-11-29(42)12-10-26)49-24-45-36(27-6-3-2-4-7-27)38(49)35-32-14-13-30(43)22-34(32)46-37(35)39(50)47-33-8-5-18-44-40(33)53-31-15-19-48(23-31)41(51)28-16-20-52-21-17-28/h2-14,18,22,24-25,28,31,46H,15-17,19-21,23H2,1H3,(H,47,50)/t25-,31+/m0/s1
InChIKeyXNMNKRAAJZNNII-VVFBEHOQSA-N
MW749.70 g/mol
LogP8.67
Rot. Bonds9

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

6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-indole-2-carboxamide (PubChem CID 123988184) has the molecular formula C41H38Cl2N6O4 and a molecular weight of 749.70 g/mol. Its IUPAC name is 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-indole-2-carboxamide
PubChem CID123988184
Molecular FormulaC41H38Cl2N6O4
Molecular Weight749.70 g/mol
Exact Mass748.23
IUPAC Name6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-indole-2-carboxamide
SMILESC[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2O[C@@H]2CCN(C(=O)C3CCOCC3)C2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C41H38Cl2N6O4/c1-25(26-9-11-29(42)12-10-26)49-24-45-36(27-6-3-2-4-7-27)38(49)35-32-14-13-30(43)22-34(32)46-37(35)39(50)47-33-8-5-18-44-40(33)53-31-15-19-48(23-31)41(51)28-16-20-52-21-17-28/h2-14,18,22,24-25,28,31,46H,15-17,19-21,23H2,1H3,(H,47,50)/t25-,31+/m0/s1
InChIKeyXNMNKRAAJZNNII-VVFBEHOQSA-N
XLogP8.67
TPSA114.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.70
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-indole-2-carboxamide (CID 123988184) is 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-indole-2-carboxamide is C[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2O[C@@H]2CCN(C(=O)C3CCOCC3)C2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-indole-2-carboxamide?
The InChIKey is XNMNKRAAJZNNII-VVFBEHOQSA-N. The full InChI is InChI=1S/C41H38Cl2N6O4/c1-25(26-9-11-29(42)12-10-26)49-24-45-36(27-6-3-2-4-7-27)38(49)35-32-14-13-30(43)22-34(32)46-37(35)39(50)47-33-8-5-18-44-40(33)53-31-15-19-48(23-31)41(51)28-16-20-52-21-17-28/h2-14,18,22,24-25,28,31,46H,15-17,19-21,23H2,1H3,(H,47,50)/t25-,31+/m0/s1.
What are the key properties of 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-indole-2-carboxamide?
6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-indole-2-carboxamide has a molecular weight of 749.70 g/mol, XLogP of 8.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 123988184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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