(10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-6-methyl-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxylic acid

C31H25Cl2FN4O3 — CID 129028798

IUPAC(10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-6-methyl-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1nc1n2C[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
InChIInChI=1S/C31H25Cl2FN4O3/c1-14-17(29(39)40)8-10-22-27(14)36-28-24-23(13-37(22)28)38(12-15-5-6-15)31(25(24)18-3-2-4-20(33)26(18)34)19-9-7-16(32)11-21(19)35-30(31)41/h2-4,7-11,15,23-25H,5-6,12-13H2,1H3,(H,35,41)(H,39,40)/t23-,24+,25-,31+/m0/s1
InChIKeyJANVYBFCTRMKJM-TXHDDHBJSA-N
MW591.47 g/mol
LogP6.31
Rot. Bonds4

About (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-6-methyl-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxylic acid

(10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-6-methyl-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxylic acid (PubChem CID 129028798) has the molecular formula C31H25Cl2FN4O3 and a molecular weight of 591.47 g/mol. Its IUPAC name is (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-6-methyl-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxylic acid.

Molecular Properties

Compound Name(10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-6-methyl-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxylic acid
PubChem CID129028798
Molecular FormulaC31H25Cl2FN4O3
Molecular Weight591.47 g/mol
Exact Mass590.13
IUPAC Name(10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-6-methyl-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1nc1n2C[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
InChIInChI=1S/C31H25Cl2FN4O3/c1-14-17(29(39)40)8-10-22-27(14)36-28-24-23(13-37(22)28)38(12-15-5-6-15)31(25(24)18-3-2-4-20(33)26(18)34)19-9-7-16(32)11-21(19)35-30(31)41/h2-4,7-11,15,23-25H,5-6,12-13H2,1H3,(H,35,41)(H,39,40)/t23-,24+,25-,31+/m0/s1
InChIKeyJANVYBFCTRMKJM-TXHDDHBJSA-N
XLogP6.31
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.47
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-6-methyl-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-6-methyl-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxylic acid?
The IUPAC name of (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-6-methyl-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxylic acid (CID 129028798) is (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-6-methyl-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxylic acid.
What is the SMILES notation for (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-6-methyl-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxylic acid?
The canonical SMILES for (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-6-methyl-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1nc1n2C[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1.
What is the InChIKey of (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-6-methyl-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxylic acid?
The InChIKey is JANVYBFCTRMKJM-TXHDDHBJSA-N. The full InChI is InChI=1S/C31H25Cl2FN4O3/c1-14-17(29(39)40)8-10-22-27(14)36-28-24-23(13-37(22)28)38(12-15-5-6-15)31(25(24)18-3-2-4-20(33)26(18)34)19-9-7-16(32)11-21(19)35-30(31)41/h2-4,7-11,15,23-25H,5-6,12-13H2,1H3,(H,35,41)(H,39,40)/t23-,24+,25-,31+/m0/s1.
What are the key properties of (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-6-methyl-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxylic acid?
(10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-6-methyl-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxylic acid has a molecular weight of 591.47 g/mol, XLogP of 6.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-6-methyl-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxylic acid is sourced from PubChem (CID 129028798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).