4-[5-carboxy-4-(5-chloro-1H-indol-4-yl)-3-propan-2-yl-1H-pyrrol-2-yl]-1H-indole-2-carboxylic acid

C25H20ClN3O4 — CID 146350066

IUPAC4-[5-carboxy-4-(5-chloro-1H-indol-4-yl)-3-propan-2-yl-1H-pyrrol-2-yl]-1H-indole-2-carboxylic acid
SMILESCC(C)c1c(-c2cccc3[nH]c(C(=O)O)cc23)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12
InChIInChI=1S/C25H20ClN3O4/c1-11(2)19-21(20-13-8-9-27-16(13)7-6-15(20)26)23(25(32)33)29-22(19)12-4-3-5-17-14(12)10-18(28-17)24(30)31/h3-11,27-29H,1-2H3,(H,30,31)(H,32,33)
InChIKeyIFTIKJFCCAVRQN-UHFFFAOYSA-N
MW461.91 g/mol
LogP6.48
Rot. Bonds5

About 4-[5-carboxy-4-(5-chloro-1H-indol-4-yl)-3-propan-2-yl-1H-pyrrol-2-yl]-1H-indole-2-carboxylic acid

4-[5-carboxy-4-(5-chloro-1H-indol-4-yl)-3-propan-2-yl-1H-pyrrol-2-yl]-1H-indole-2-carboxylic acid (PubChem CID 146350066) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is 4-[5-carboxy-4-(5-chloro-1H-indol-4-yl)-3-propan-2-yl-1H-pyrrol-2-yl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4-[5-carboxy-4-(5-chloro-1H-indol-4-yl)-3-propan-2-yl-1H-pyrrol-2-yl]-1H-indole-2-carboxylic acid
PubChem CID146350066
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC Name4-[5-carboxy-4-(5-chloro-1H-indol-4-yl)-3-propan-2-yl-1H-pyrrol-2-yl]-1H-indole-2-carboxylic acid
SMILESCC(C)c1c(-c2cccc3[nH]c(C(=O)O)cc23)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12
InChIInChI=1S/C25H20ClN3O4/c1-11(2)19-21(20-13-8-9-27-16(13)7-6-15(20)26)23(25(32)33)29-22(19)12-4-3-5-17-14(12)10-18(28-17)24(30)31/h3-11,27-29H,1-2H3,(H,30,31)(H,32,33)
InChIKeyIFTIKJFCCAVRQN-UHFFFAOYSA-N
XLogP6.48
TPSA121.97 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.91
LogP ≤ 56.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-carboxy-4-(5-chloro-1H-indol-4-yl)-3-propan-2-yl-1H-pyrrol-2-yl]-1H-indole-2-carboxylic acid?
The IUPAC name of 4-[5-carboxy-4-(5-chloro-1H-indol-4-yl)-3-propan-2-yl-1H-pyrrol-2-yl]-1H-indole-2-carboxylic acid (CID 146350066) is 4-[5-carboxy-4-(5-chloro-1H-indol-4-yl)-3-propan-2-yl-1H-pyrrol-2-yl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4-[5-carboxy-4-(5-chloro-1H-indol-4-yl)-3-propan-2-yl-1H-pyrrol-2-yl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 4-[5-carboxy-4-(5-chloro-1H-indol-4-yl)-3-propan-2-yl-1H-pyrrol-2-yl]-1H-indole-2-carboxylic acid is CC(C)c1c(-c2cccc3[nH]c(C(=O)O)cc23)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12.
What is the InChIKey of 4-[5-carboxy-4-(5-chloro-1H-indol-4-yl)-3-propan-2-yl-1H-pyrrol-2-yl]-1H-indole-2-carboxylic acid?
The InChIKey is IFTIKJFCCAVRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-11(2)19-21(20-13-8-9-27-16(13)7-6-15(20)26)23(25(32)33)29-22(19)12-4-3-5-17-14(12)10-18(28-17)24(30)31/h3-11,27-29H,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 4-[5-carboxy-4-(5-chloro-1H-indol-4-yl)-3-propan-2-yl-1H-pyrrol-2-yl]-1H-indole-2-carboxylic acid?
4-[5-carboxy-4-(5-chloro-1H-indol-4-yl)-3-propan-2-yl-1H-pyrrol-2-yl]-1H-indole-2-carboxylic acid has a molecular weight of 461.91 g/mol, XLogP of 6.48, 5 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-carboxy-4-(5-chloro-1H-indol-4-yl)-3-propan-2-yl-1H-pyrrol-2-yl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 146350066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).