3-[4-[(3-aminopropylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid

C20H21N5O2 — CID 141148167

IUPAC3-[4-[(3-aminopropylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid
SMILESNCCCNCc1cccc2[nH]c(-c3n[nH]c4cc(C(=O)O)ccc34)cc12
InChIInChI=1S/C20H21N5O2/c21-7-2-8-22-11-13-3-1-4-16-15(13)10-18(23-16)19-14-6-5-12(20(26)27)9-17(14)24-25-19/h1,3-6,9-10,22-23H,2,7-8,11,21H2,(H,24,25)(H,26,27)
InChIKeyCHYCYMKRQNAJAF-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.85
Rot. Bonds7

About 3-[4-[(3-aminopropylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid

3-[4-[(3-aminopropylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid (PubChem CID 141148167) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[4-[(3-aminopropylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(3-aminopropylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid
PubChem CID141148167
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name3-[4-[(3-aminopropylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid
SMILESNCCCNCc1cccc2[nH]c(-c3n[nH]c4cc(C(=O)O)ccc34)cc12
InChIInChI=1S/C20H21N5O2/c21-7-2-8-22-11-13-3-1-4-16-15(13)10-18(23-16)19-14-6-5-12(20(26)27)9-17(14)24-25-19/h1,3-6,9-10,22-23H,2,7-8,11,21H2,(H,24,25)(H,26,27)
InChIKeyCHYCYMKRQNAJAF-UHFFFAOYSA-N
XLogP2.85
TPSA119.82 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(piperidin-4-ylmethylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid
CID 141148176
3-[4-[(2-methoxyethylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile
CID 135491719
3-[5-(butylaminomethyl)-1H-indol-2-yl]-1H-indazole-6-carboxamide
CID 136612612
2-(1H-indazol-3-yl)-1H-indole-6-carboxylic acid
CID 135445358
3-[4-[(2-morpholin-4-ylethylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile
CID 135489341
3-[4-[[(1-methylpiperidin-4-yl)methylamino]methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile
CID 135466530
3-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid
CID 141148126
3-(4-fluorophenyl)-1H-indazole-6-carboxylic acid
CID 39218370
3-fluoro-4-(1H-indazol-3-yl)benzoic acid
CID 118285872
3-(5-methyl-1H-pyrazol-4-yl)-1H-indazole-6-carboxylic acid
CID 39220149
3-[2-(trifluoromethyl)phenyl]-1H-indazole-6-carboxylic acid
CID 39219281
methyl 3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylate
CID 135466566

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-aminopropylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid?
The IUPAC name of 3-[4-[(3-aminopropylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid (CID 141148167) is 3-[4-[(3-aminopropylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid.
What is the SMILES notation for 3-[4-[(3-aminopropylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid?
The canonical SMILES for 3-[4-[(3-aminopropylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid is NCCCNCc1cccc2[nH]c(-c3n[nH]c4cc(C(=O)O)ccc34)cc12.
What is the InChIKey of 3-[4-[(3-aminopropylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid?
The InChIKey is CHYCYMKRQNAJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c21-7-2-8-22-11-13-3-1-4-16-15(13)10-18(23-16)19-14-6-5-12(20(26)27)9-17(14)24-25-19/h1,3-6,9-10,22-23H,2,7-8,11,21H2,(H,24,25)(H,26,27).
What are the key properties of 3-[4-[(3-aminopropylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid?
3-[4-[(3-aminopropylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid has a molecular weight of 363.42 g/mol, XLogP of 2.85, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-aminopropylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid is sourced from PubChem (CID 141148167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).