2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylic acid

C30H31N5O4 — CID 137301774

IUPAC2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylic acid
SMILESCN1CCN(CC(=O)N(C)c2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4ccc(C(=O)O)cc34)cc2)CC1
InChIInChI=1S/C30H31N5O4/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-18-21(30(38)39)8-13-25(24)32-29(27)37/h3-13,18,32,37H,14-17,19H2,1-2H3,(H,38,39)/b31-28+
InChIKeyRXYMLXGXXSHPDL-CCFHIKDMSA-N
MW525.61 g/mol
LogP3.95
Rot. Bonds7

About 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylic acid

2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylic acid (PubChem CID 137301774) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylic acid
PubChem CID137301774
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC Name2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylic acid
SMILESCN1CCN(CC(=O)N(C)c2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4ccc(C(=O)O)cc34)cc2)CC1
InChIInChI=1S/C30H31N5O4/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-18-21(30(38)39)8-13-25(24)32-29(27)37/h3-13,18,32,37H,14-17,19H2,1-2H3,(H,38,39)/b31-28+
InChIKeyRXYMLXGXXSHPDL-CCFHIKDMSA-N
XLogP3.95
TPSA112.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Nintedanib
CID 135423438
Nintedanib carboxylic acid
CID 135461425
Nintedanib esylate
CID 135476717
MEK inhibitor
CID 135742497
(S)-(4-(2-((5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)(propyl)amino)ethyl)piperazin-1-yl)(1H-indol-2-yl)methanone
CID 45486362
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 25
CID 6539940
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-5-hydroxy-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 10929854
(Z)-N-Ethyl-N-methyl-2-oxo-3-(phenyl((4-(piperidin-1-ylmethyl)phenyl)amino)methylene)indoline-6-carboxamide
CID 135837779
(4-{2-[(5-Hydroxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-propyl-amino]-ethyl}-piperazin-1-yl)-(1H-indol-2-yl)-methanone
CID 44188280
Nintedanib impurity E
CID 136242661
Melk-IN-1
CID 137248544
methyl 2-hydroxy-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indole-5-carboxylate
CID 142579240

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylic acid (CID 137301774) is 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylic acid is CN1CCN(CC(=O)N(C)c2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4ccc(C(=O)O)cc34)cc2)CC1.
What is the InChIKey of 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylic acid?
The InChIKey is RXYMLXGXXSHPDL-CCFHIKDMSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-18-21(30(38)39)8-13-25(24)32-29(27)37/h3-13,18,32,37H,14-17,19H2,1-2H3,(H,38,39)/b31-28+.
What are the key properties of 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylic acid?
2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylic acid has a molecular weight of 525.61 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 137301774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).