1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid

C25H18ClN3O4S — CID 58331553

IUPAC1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-n2c(=O)[nH]c3sc4c(c3c2=O)CCC4)c2cc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C25H18ClN3O4S/c26-14-9-10-17-16(11-14)20(21(24(31)32)28(17)12-13-5-2-1-3-6-13)29-23(30)19-15-7-4-8-18(15)34-22(19)27-25(29)33/h1-3,5-6,9-11H,4,7-8,12H2,(H,27,33)(H,31,32)
InChIKeyCBURRJGNTVEYPB-UHFFFAOYSA-N
MW491.96 g/mol
LogP4.58
Rot. Bonds4

About 1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid

1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid (PubChem CID 58331553) has the molecular formula C25H18ClN3O4S and a molecular weight of 491.96 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid
PubChem CID58331553
Molecular FormulaC25H18ClN3O4S
Molecular Weight491.96 g/mol
Exact Mass491.07
IUPAC Name1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-n2c(=O)[nH]c3sc4c(c3c2=O)CCC4)c2cc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C25H18ClN3O4S/c26-14-9-10-17-16(11-14)20(21(24(31)32)28(17)12-13-5-2-1-3-6-13)29-23(30)19-15-7-4-8-18(15)34-22(19)27-25(29)33/h1-3,5-6,9-11H,4,7-8,12H2,(H,27,33)(H,31,32)
InChIKeyCBURRJGNTVEYPB-UHFFFAOYSA-N
XLogP4.58
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.96
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid with MolForge

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Related Compounds

1-benzyl-5-chloro-3-(5,6-dimethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid
CID 58331603
1-benzyl-5-chloro-3-(6-methyl-2,4-dioxo-5-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid
CID 58331619
1-benzyl-5-chloro-3-(7-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)indole-2-carboxylic acid
CID 58331350
3-(3-chlorophenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 680861
3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methyl-1-[(3-methylphenyl)methyl]indole-2-carboxylic acid
CID 58331401
5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 159208922
1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid
CID 58331551
1-[(3-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid
CID 58331591
11-phenyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 743434
11-(2-phenylethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 713554
5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]indole-2-carboxylic acid
CID 58331546
3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 58331436

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid?
The IUPAC name of 1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid (CID 58331553) is 1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid is O=C(O)c1c(-n2c(=O)[nH]c3sc4c(c3c2=O)CCC4)c2cc(Cl)ccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid?
The InChIKey is CBURRJGNTVEYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O4S/c26-14-9-10-17-16(11-14)20(21(24(31)32)28(17)12-13-5-2-1-3-6-13)29-23(30)19-15-7-4-8-18(15)34-22(19)27-25(29)33/h1-3,5-6,9-11H,4,7-8,12H2,(H,27,33)(H,31,32).
What are the key properties of 1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid?
1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid has a molecular weight of 491.96 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid is sourced from PubChem (CID 58331553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).