(10R,11S,12R,14S)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylic acid

C30H23Cl2FN4O3 — CID 129028743

IUPAC(10R,11S,12R,14S)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylic acid
SMILESO=C(O)c1ccc2nc3n(c2c1)C[C@@H]1[C@H]3[C@@H](c2cccc(Cl)c2F)[C@@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1
InChIInChI=1S/C30H23Cl2FN4O3/c31-16-7-8-18-21(11-16)35-29(40)30(18)25(17-2-1-3-19(32)26(17)33)24-23(37(30)12-14-4-5-14)13-36-22-10-15(28(38)39)6-9-20(22)34-27(24)36/h1-3,6-11,14,23-25H,4-5,12-13H2,(H,35,40)(H,38,39)/t23-,24+,25-,30+/m1/s1
InChIKeyMPHBGIAYRPDSFY-ZXPXOXBPSA-N
MW577.44 g/mol
LogP6.00
Rot. Bonds4

About (10R,11S,12R,14S)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylic acid

(10R,11S,12R,14S)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylic acid (PubChem CID 129028743) has the molecular formula C30H23Cl2FN4O3 and a molecular weight of 577.44 g/mol. Its IUPAC name is (10R,11S,12R,14S)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylic acid.

Molecular Properties

Compound Name(10R,11S,12R,14S)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylic acid
PubChem CID129028743
Molecular FormulaC30H23Cl2FN4O3
Molecular Weight577.44 g/mol
Exact Mass576.11
IUPAC Name(10R,11S,12R,14S)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylic acid
SMILESO=C(O)c1ccc2nc3n(c2c1)C[C@@H]1[C@H]3[C@@H](c2cccc(Cl)c2F)[C@@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1
InChIInChI=1S/C30H23Cl2FN4O3/c31-16-7-8-18-21(11-16)35-29(40)30(18)25(17-2-1-3-19(32)26(17)33)24-23(37(30)12-14-4-5-14)13-36-22-10-15(28(38)39)6-9-20(22)34-27(24)36/h1-3,6-11,14,23-25H,4-5,12-13H2,(H,35,40)(H,38,39)/t23-,24+,25-,30+/m1/s1
InChIKeyMPHBGIAYRPDSFY-ZXPXOXBPSA-N
XLogP6.00
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.44
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (10R,11S,12R,14S)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,11S,12R,14S)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylic acid?
The IUPAC name of (10R,11S,12R,14S)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylic acid (CID 129028743) is (10R,11S,12R,14S)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylic acid.
What is the SMILES notation for (10R,11S,12R,14S)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylic acid?
The canonical SMILES for (10R,11S,12R,14S)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylic acid is O=C(O)c1ccc2nc3n(c2c1)C[C@@H]1[C@H]3[C@@H](c2cccc(Cl)c2F)[C@@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1.
What is the InChIKey of (10R,11S,12R,14S)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylic acid?
The InChIKey is MPHBGIAYRPDSFY-ZXPXOXBPSA-N. The full InChI is InChI=1S/C30H23Cl2FN4O3/c31-16-7-8-18-21(11-16)35-29(40)30(18)25(17-2-1-3-19(32)26(17)33)24-23(37(30)12-14-4-5-14)13-36-22-10-15(28(38)39)6-9-20(22)34-27(24)36/h1-3,6-11,14,23-25H,4-5,12-13H2,(H,35,40)(H,38,39)/t23-,24+,25-,30+/m1/s1.
What are the key properties of (10R,11S,12R,14S)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylic acid?
(10R,11S,12R,14S)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylic acid has a molecular weight of 577.44 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11S,12R,14S)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylic acid is sourced from PubChem (CID 129028743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).