6-[(2S,3S)-5-chloro-6-fluoro-3-hydroxy-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-N,2-dimethyl-2,3-dihydro-1H-indene-5-carboxamide

C30H29ClF2N2O4 — CID 170188835

IUPAC6-[(2S,3S)-5-chloro-6-fluoro-3-hydroxy-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-N,2-dimethyl-2,3-dihydro-1H-indene-5-carboxamide
SMILESCNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1[C@H](O)[C@](c1ccccc1)([C@@H]1CCCN1)O3)C(O)C(C)C2
InChIInChI=1S/C30H29ClF2N2O4/c1-14-11-15-12-17(29(38)34-2)22(26(33)21(15)27(14)36)24-23-19(13-18(32)25(24)31)39-30(28(23)37,20-9-6-10-35-20)16-7-4-3-5-8-16/h3-5,7-8,12-14,20,27-28,35-37H,6,9-11H2,1-2H3,(H,34,38)/t14?,20-,27?,28-,30-/m0/s1
InChIKeyQLYPOSYBSFRZJS-BPBIAUKFSA-N
MW555.02 g/mol
LogP4.94
Rot. Bonds4

About 6-[(2S,3S)-5-chloro-6-fluoro-3-hydroxy-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-N,2-dimethyl-2,3-dihydro-1H-indene-5-carboxamide

6-[(2S,3S)-5-chloro-6-fluoro-3-hydroxy-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-N,2-dimethyl-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 170188835) has the molecular formula C30H29ClF2N2O4 and a molecular weight of 555.02 g/mol. Its IUPAC name is 6-[(2S,3S)-5-chloro-6-fluoro-3-hydroxy-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-N,2-dimethyl-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

Compound Name6-[(2S,3S)-5-chloro-6-fluoro-3-hydroxy-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-N,2-dimethyl-2,3-dihydro-1H-indene-5-carboxamide
PubChem CID170188835
Molecular FormulaC30H29ClF2N2O4
Molecular Weight555.02 g/mol
Exact Mass554.18
IUPAC Name6-[(2S,3S)-5-chloro-6-fluoro-3-hydroxy-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-N,2-dimethyl-2,3-dihydro-1H-indene-5-carboxamide
SMILESCNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1[C@H](O)[C@](c1ccccc1)([C@@H]1CCCN1)O3)C(O)C(C)C2
InChIInChI=1S/C30H29ClF2N2O4/c1-14-11-15-12-17(29(38)34-2)22(26(33)21(15)27(14)36)24-23-19(13-18(32)25(24)31)39-30(28(23)37,20-9-6-10-35-20)16-7-4-3-5-8-16/h3-5,7-8,12-14,20,27-28,35-37H,6,9-11H2,1-2H3,(H,34,38)/t14?,20-,27?,28-,30-/m0/s1
InChIKeyQLYPOSYBSFRZJS-BPBIAUKFSA-N
XLogP4.94
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.02
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 6-[(2S,3S)-5-chloro-6-fluoro-3-hydroxy-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-N,2-dimethyl-2,3-dihydro-1H-indene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,3S)-5-chloro-6-fluoro-3-hydroxy-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-N,2-dimethyl-2,3-dihydro-1H-indene-5-carboxamide?
The IUPAC name of 6-[(2S,3S)-5-chloro-6-fluoro-3-hydroxy-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-N,2-dimethyl-2,3-dihydro-1H-indene-5-carboxamide (CID 170188835) is 6-[(2S,3S)-5-chloro-6-fluoro-3-hydroxy-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-N,2-dimethyl-2,3-dihydro-1H-indene-5-carboxamide.
What is the SMILES notation for 6-[(2S,3S)-5-chloro-6-fluoro-3-hydroxy-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-N,2-dimethyl-2,3-dihydro-1H-indene-5-carboxamide?
The canonical SMILES for 6-[(2S,3S)-5-chloro-6-fluoro-3-hydroxy-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-N,2-dimethyl-2,3-dihydro-1H-indene-5-carboxamide is CNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1[C@H](O)[C@](c1ccccc1)([C@@H]1CCCN1)O3)C(O)C(C)C2.
What is the InChIKey of 6-[(2S,3S)-5-chloro-6-fluoro-3-hydroxy-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-N,2-dimethyl-2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is QLYPOSYBSFRZJS-BPBIAUKFSA-N. The full InChI is InChI=1S/C30H29ClF2N2O4/c1-14-11-15-12-17(29(38)34-2)22(26(33)21(15)27(14)36)24-23-19(13-18(32)25(24)31)39-30(28(23)37,20-9-6-10-35-20)16-7-4-3-5-8-16/h3-5,7-8,12-14,20,27-28,35-37H,6,9-11H2,1-2H3,(H,34,38)/t14?,20-,27?,28-,30-/m0/s1.
What are the key properties of 6-[(2S,3S)-5-chloro-6-fluoro-3-hydroxy-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-N,2-dimethyl-2,3-dihydro-1H-indene-5-carboxamide?
6-[(2S,3S)-5-chloro-6-fluoro-3-hydroxy-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-N,2-dimethyl-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 555.02 g/mol, XLogP of 4.94, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,3S)-5-chloro-6-fluoro-3-hydroxy-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-N,2-dimethyl-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 170188835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).