3-[[6-chloro-3-[3-[(1S)-1-(3-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid

C42H38Cl2N6O5 — CID 171353433

IUPAC3-[[6-chloro-3-[3-[(1S)-1-(3-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid
SMILESC[C@@H](c1cccc(Cl)c1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cc(C(=O)O)ccc2N2CCC(N3CCCOC3=O)CC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C42H38Cl2N6O5/c1-25(27-9-5-10-29(43)21-27)50-24-45-37(26-7-3-2-4-8-26)39(50)36-32-13-12-30(44)23-33(32)46-38(36)40(51)47-34-22-28(41(52)53)11-14-35(34)48-18-15-31(16-19-48)49-17-6-20-55-42(49)54/h2-5,7-14,21-25,31,46H,6,15-20H2,1H3,(H,47,51)(H,52,53)/t25-/m0/s1
InChIKeyIBRPHKCUTJQHLB-VWLOTQADSA-N
MW777.71 g/mol
LogP9.38
Rot. Bonds9

About 3-[[6-chloro-3-[3-[(1S)-1-(3-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid

3-[[6-chloro-3-[3-[(1S)-1-(3-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid (PubChem CID 171353433) has the molecular formula C42H38Cl2N6O5 and a molecular weight of 777.71 g/mol. Its IUPAC name is 3-[[6-chloro-3-[3-[(1S)-1-(3-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[[6-chloro-3-[3-[(1S)-1-(3-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid
PubChem CID171353433
Molecular FormulaC42H38Cl2N6O5
Molecular Weight777.71 g/mol
Exact Mass776.23
IUPAC Name3-[[6-chloro-3-[3-[(1S)-1-(3-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid
SMILESC[C@@H](c1cccc(Cl)c1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cc(C(=O)O)ccc2N2CCC(N3CCCOC3=O)CC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C42H38Cl2N6O5/c1-25(27-9-5-10-29(43)21-27)50-24-45-37(26-7-3-2-4-8-26)39(50)36-32-13-12-30(44)23-33(32)46-38(36)40(51)47-34-22-28(41(52)53)11-14-35(34)48-18-15-31(16-19-48)49-17-6-20-55-42(49)54/h2-5,7-14,21-25,31,46H,6,15-20H2,1H3,(H,47,51)(H,52,53)/t25-/m0/s1
InChIKeyIBRPHKCUTJQHLB-VWLOTQADSA-N
XLogP9.38
TPSA132.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.71
LogP ≤ 59.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[6-chloro-3-[3-[(1S)-1-(3-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-3-[3-[(1S)-1-(3-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid?
The IUPAC name of 3-[[6-chloro-3-[3-[(1S)-1-(3-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid (CID 171353433) is 3-[[6-chloro-3-[3-[(1S)-1-(3-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[[6-chloro-3-[3-[(1S)-1-(3-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 3-[[6-chloro-3-[3-[(1S)-1-(3-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid is C[C@@H](c1cccc(Cl)c1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cc(C(=O)O)ccc2N2CCC(N3CCCOC3=O)CC2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of 3-[[6-chloro-3-[3-[(1S)-1-(3-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid?
The InChIKey is IBRPHKCUTJQHLB-VWLOTQADSA-N. The full InChI is InChI=1S/C42H38Cl2N6O5/c1-25(27-9-5-10-29(43)21-27)50-24-45-37(26-7-3-2-4-8-26)39(50)36-32-13-12-30(44)23-33(32)46-38(36)40(51)47-34-22-28(41(52)53)11-14-35(34)48-18-15-31(16-19-48)49-17-6-20-55-42(49)54/h2-5,7-14,21-25,31,46H,6,15-20H2,1H3,(H,47,51)(H,52,53)/t25-/m0/s1.
What are the key properties of 3-[[6-chloro-3-[3-[(1S)-1-(3-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid?
3-[[6-chloro-3-[3-[(1S)-1-(3-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid has a molecular weight of 777.71 g/mol, XLogP of 9.38, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-3-[3-[(1S)-1-(3-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 171353433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).