(10S,11S,12S,14R)-6'-chloro-11-(5-chlorothiophen-2-yl)-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

C28H22Cl2N4O3S — CID 129029123

IUPAC(10S,11S,12S,14R)-6'-chloro-11-(5-chlorothiophen-2-yl)-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](c1ccc(Cl)s1)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
InChIInChI=1S/C28H22Cl2N4O3S/c29-15-4-5-16-17(10-15)32-27(37)28(16)24(21-7-8-22(30)38-21)23-20(34(28)11-13-1-2-13)12-33-19-6-3-14(26(35)36)9-18(19)31-25(23)33/h3-10,13,20,23-24H,1-2,11-12H2,(H,32,37)(H,35,36)/t20-,23+,24-,28+/m0/s1
InChIKeyAQNWJCKIXUOWAQ-GXCDUKDASA-N
MW565.48 g/mol
LogP5.93
Rot. Bonds4

About (10S,11S,12S,14R)-6'-chloro-11-(5-chlorothiophen-2-yl)-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,11S,12S,14R)-6'-chloro-11-(5-chlorothiophen-2-yl)-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 129029123) has the molecular formula C28H22Cl2N4O3S and a molecular weight of 565.48 g/mol. Its IUPAC name is (10S,11S,12S,14R)-6'-chloro-11-(5-chlorothiophen-2-yl)-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,11S,12S,14R)-6'-chloro-11-(5-chlorothiophen-2-yl)-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 CID129029123
Molecular FormulaC28H22Cl2N4O3S
Molecular Weight565.48 g/mol
Exact Mass564.08
IUPAC Name(10S,11S,12S,14R)-6'-chloro-11-(5-chlorothiophen-2-yl)-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](c1ccc(Cl)s1)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
InChIInChI=1S/C28H22Cl2N4O3S/c29-15-4-5-16-17(10-15)32-27(37)28(16)24(21-7-8-22(30)38-21)23-20(34(28)11-13-1-2-13)12-33-19-6-3-14(26(35)36)9-18(19)31-25(23)33/h3-10,13,20,23-24H,1-2,11-12H2,(H,32,37)(H,35,36)/t20-,23+,24-,28+/m0/s1
InChIKeyAQNWJCKIXUOWAQ-GXCDUKDASA-N
XLogP5.93
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.48
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (10S,11S,12S,14R)-6'-chloro-11-(5-chlorothiophen-2-yl)-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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Related Compounds

(2'R,3S,3'R,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid
CID 162663109
US10717742, Example Ib-106
CID 129028424
US10717742, Example Ib-108
CID 129028425
US10717742, Example Ib-163
CID 129028614
US10717742, Example Ib-177
CID 129028622
US10717742, Example Ib-175
CID 129028628
US10717742, Example Ib-198
CID 129028660
US10717742, Example Ib-154
CID 129028670
US10717742, Example Ib-178
CID 129028738
US10717742, Example Ib-180
CID 129028743
US10717742, Example Ib-135
CID 129028791
US10717742, Example Ib-189
CID 129028798

Frequently Asked Questions

What is the IUPAC name of (10S,11S,12S,14R)-6'-chloro-11-(5-chlorothiophen-2-yl)-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,11S,12S,14R)-6'-chloro-11-(5-chlorothiophen-2-yl)-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 129029123) is (10S,11S,12S,14R)-6'-chloro-11-(5-chlorothiophen-2-yl)-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,11S,12S,14R)-6'-chloro-11-(5-chlorothiophen-2-yl)-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,11S,12S,14R)-6'-chloro-11-(5-chlorothiophen-2-yl)-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](c1ccc(Cl)s1)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1.
What is the InChIKey of (10S,11S,12S,14R)-6'-chloro-11-(5-chlorothiophen-2-yl)-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 AQNWJCKIXUOWAQ-GXCDUKDASA-N. The full InChI is InChI=1S/C28H22Cl2N4O3S/c29-15-4-5-16-17(10-15)32-27(37)28(16)24(21-7-8-22(30)38-21)23-20(34(28)11-13-1-2-13)12-33-19-6-3-14(26(35)36)9-18(19)31-25(23)33/h3-10,13,20,23-24H,1-2,11-12H2,(H,32,37)(H,35,36)/t20-,23+,24-,28+/m0/s1.
What are the key properties of (10S,11S,12S,14R)-6'-chloro-11-(5-chlorothiophen-2-yl)-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,11S,12S,14R)-6'-chloro-11-(5-chlorothiophen-2-yl)-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 565.48 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11S,12S,14R)-6'-chloro-11-(5-chlorothiophen-2-yl)-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 129029123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).