(10S,11R,12S,14R)-11-(3-bromo-2-fluorophenyl)-6'-chloro-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]-5-carboxylic acid

C30H23BrClFN4O3 — CID 129028660

IUPAC(10S,11R,12S,14R)-11-(3-bromo-2-fluorophenyl)-6'-chloro-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]-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc1n2C[C@H]2[C@@H]1[C@H](c1cccc(Br)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
InChIInChI=1S/C30H23BrClFN4O3/c31-19-3-1-2-17(26(19)33)25-24-23(13-36-22-9-6-15(28(38)39)10-21(22)34-27(24)36)37(12-14-4-5-14)30(25)18-8-7-16(32)11-20(18)35-29(30)40/h1-3,6-11,14,23-25H,4-5,12-13H2,(H,35,40)(H,38,39)/t23-,24+,25-,30+/m0/s1
InChIKeyLDIXAVJMQGSTNF-YDXRHMNESA-N
MW621.89 g/mol
LogP6.11
Rot. Bonds4

About (10S,11R,12S,14R)-11-(3-bromo-2-fluorophenyl)-6'-chloro-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]-5-carboxylic acid

(10S,11R,12S,14R)-11-(3-bromo-2-fluorophenyl)-6'-chloro-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]-5-carboxylic acid (PubChem CID 129028660) has the molecular formula C30H23BrClFN4O3 and a molecular weight of 621.89 g/mol. Its IUPAC name is (10S,11R,12S,14R)-11-(3-bromo-2-fluorophenyl)-6'-chloro-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]-5-carboxylic acid.

Molecular Properties

Compound Name(10S,11R,12S,14R)-11-(3-bromo-2-fluorophenyl)-6'-chloro-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]-5-carboxylic acid
PubChem CID129028660
Molecular FormulaC30H23BrClFN4O3
Molecular Weight621.89 g/mol
Exact Mass620.06
IUPAC Name(10S,11R,12S,14R)-11-(3-bromo-2-fluorophenyl)-6'-chloro-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]-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc1n2C[C@H]2[C@@H]1[C@H](c1cccc(Br)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
InChIInChI=1S/C30H23BrClFN4O3/c31-19-3-1-2-17(26(19)33)25-24-23(13-36-22-9-6-15(28(38)39)10-21(22)34-27(24)36)37(12-14-4-5-14)30(25)18-8-7-16(32)11-20(18)35-29(30)40/h1-3,6-11,14,23-25H,4-5,12-13H2,(H,35,40)(H,38,39)/t23-,24+,25-,30+/m0/s1
InChIKeyLDIXAVJMQGSTNF-YDXRHMNESA-N
XLogP6.11
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.89
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (10S,11R,12S,14R)-11-(3-bromo-2-fluorophenyl)-6'-chloro-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]-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,11R,12S,14R)-11-(3-bromo-2-fluorophenyl)-6'-chloro-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]-5-carboxylic acid?
The IUPAC name of (10S,11R,12S,14R)-11-(3-bromo-2-fluorophenyl)-6'-chloro-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]-5-carboxylic acid (CID 129028660) is (10S,11R,12S,14R)-11-(3-bromo-2-fluorophenyl)-6'-chloro-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]-5-carboxylic acid.
What is the SMILES notation for (10S,11R,12S,14R)-11-(3-bromo-2-fluorophenyl)-6'-chloro-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]-5-carboxylic acid?
The canonical SMILES for (10S,11R,12S,14R)-11-(3-bromo-2-fluorophenyl)-6'-chloro-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]-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc1n2C[C@H]2[C@@H]1[C@H](c1cccc(Br)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1.
What is the InChIKey of (10S,11R,12S,14R)-11-(3-bromo-2-fluorophenyl)-6'-chloro-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]-5-carboxylic acid?
The InChIKey is LDIXAVJMQGSTNF-YDXRHMNESA-N. The full InChI is InChI=1S/C30H23BrClFN4O3/c31-19-3-1-2-17(26(19)33)25-24-23(13-36-22-9-6-15(28(38)39)10-21(22)34-27(24)36)37(12-14-4-5-14)30(25)18-8-7-16(32)11-20(18)35-29(30)40/h1-3,6-11,14,23-25H,4-5,12-13H2,(H,35,40)(H,38,39)/t23-,24+,25-,30+/m0/s1.
What are the key properties of (10S,11R,12S,14R)-11-(3-bromo-2-fluorophenyl)-6'-chloro-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]-5-carboxylic acid?
(10S,11R,12S,14R)-11-(3-bromo-2-fluorophenyl)-6'-chloro-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]-5-carboxylic acid has a molecular weight of 621.89 g/mol, XLogP of 6.11, 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)-11-(3-bromo-2-fluorophenyl)-6'-chloro-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]-5-carboxylic acid is sourced from PubChem (CID 129028660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).