1-(1H-indole-3-carbonyl)-2-[1-(4-methylpiperazin-1-yl)propyl]indole-3-carboxylic acid

C26H28N4O3 — CID 70041655

IUPAC1-(1H-indole-3-carbonyl)-2-[1-(4-methylpiperazin-1-yl)propyl]indole-3-carboxylic acid
SMILESCCC(c1c(C(=O)O)c2ccccc2n1C(=O)c1c[nH]c2ccccc12)N1CCN(C)CC1
InChIInChI=1S/C26H28N4O3/c1-3-21(29-14-12-28(2)13-15-29)24-23(26(32)33)18-9-5-7-11-22(18)30(24)25(31)19-16-27-20-10-6-4-8-17(19)20/h4-11,16,21,27H,3,12-15H2,1-2H3,(H,32,33)
InChIKeyWUQFBQNKDNIEGD-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.21
Rot. Bonds5

About 1-(1H-indole-3-carbonyl)-2-[1-(4-methylpiperazin-1-yl)propyl]indole-3-carboxylic acid

1-(1H-indole-3-carbonyl)-2-[1-(4-methylpiperazin-1-yl)propyl]indole-3-carboxylic acid (PubChem CID 70041655) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-(1H-indole-3-carbonyl)-2-[1-(4-methylpiperazin-1-yl)propyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-(1H-indole-3-carbonyl)-2-[1-(4-methylpiperazin-1-yl)propyl]indole-3-carboxylic acid
PubChem CID70041655
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name1-(1H-indole-3-carbonyl)-2-[1-(4-methylpiperazin-1-yl)propyl]indole-3-carboxylic acid
SMILESCCC(c1c(C(=O)O)c2ccccc2n1C(=O)c1c[nH]c2ccccc12)N1CCN(C)CC1
InChIInChI=1S/C26H28N4O3/c1-3-21(29-14-12-28(2)13-15-29)24-23(26(32)33)18-9-5-7-11-22(18)30(24)25(31)19-16-27-20-10-6-4-8-17(19)20/h4-11,16,21,27H,3,12-15H2,1-2H3,(H,32,33)
InChIKeyWUQFBQNKDNIEGD-UHFFFAOYSA-N
XLogP4.21
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(1H-indole-3-carbonyl)-2-[1-(4-methylpiperazin-1-yl)propyl]indole-3-carboxylic acid with MolForge

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Related Compounds

2-[1-(4-methylpiperazin-1-yl)propyl]-1H-indole-3-carboxylic acid
CID 70042094
1H-indol-3-yl-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 50985596
2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 163432358
(2R,3R)-3-(4-chlorophenyl)-2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 51630361
2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propanamide
CID 47087719
1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110803979
(2R)-2-(4-benzoylpiperazin-1-yl)-1-(1H-indol-3-yl)propan-1-one
CID 8597001
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
N-butan-2-yl-1H-indole-3-carboxamide
CID 43399203
methyl (2S,3S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
CID 42108624
[4-[hydroxy-(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone
CID 166765134
1H-indol-3-yl-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 86188477

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indole-3-carbonyl)-2-[1-(4-methylpiperazin-1-yl)propyl]indole-3-carboxylic acid?
The IUPAC name of 1-(1H-indole-3-carbonyl)-2-[1-(4-methylpiperazin-1-yl)propyl]indole-3-carboxylic acid (CID 70041655) is 1-(1H-indole-3-carbonyl)-2-[1-(4-methylpiperazin-1-yl)propyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-(1H-indole-3-carbonyl)-2-[1-(4-methylpiperazin-1-yl)propyl]indole-3-carboxylic acid?
The canonical SMILES for 1-(1H-indole-3-carbonyl)-2-[1-(4-methylpiperazin-1-yl)propyl]indole-3-carboxylic acid is CCC(c1c(C(=O)O)c2ccccc2n1C(=O)c1c[nH]c2ccccc12)N1CCN(C)CC1.
What is the InChIKey of 1-(1H-indole-3-carbonyl)-2-[1-(4-methylpiperazin-1-yl)propyl]indole-3-carboxylic acid?
The InChIKey is WUQFBQNKDNIEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-3-21(29-14-12-28(2)13-15-29)24-23(26(32)33)18-9-5-7-11-22(18)30(24)25(31)19-16-27-20-10-6-4-8-17(19)20/h4-11,16,21,27H,3,12-15H2,1-2H3,(H,32,33).
What are the key properties of 1-(1H-indole-3-carbonyl)-2-[1-(4-methylpiperazin-1-yl)propyl]indole-3-carboxylic acid?
1-(1H-indole-3-carbonyl)-2-[1-(4-methylpiperazin-1-yl)propyl]indole-3-carboxylic acid has a molecular weight of 444.54 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indole-3-carbonyl)-2-[1-(4-methylpiperazin-1-yl)propyl]indole-3-carboxylic acid is sourced from PubChem (CID 70041655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).