CID 59918704

C22H20BN3O4 — CID 59918704

IUPAC—
SMILES[B]/C=C(\NC(=O)c1c(C)cc(C(=O)NCc2cccc3[nH]ccc23)cc1C)C(=O)O
InChIInChI=1S/C22H20BN3O4/c1-12-8-15(9-13(2)19(12)21(28)26-18(10-23)22(29)30)20(27)25-11-14-4-3-5-17-16(14)6-7-24-17/h3-10,24H,11H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/b18-10-
InChIKeyKGPZHXFCFVKQTJ-ZDLGFXPLSA-N
MW401.23 g/mol
LogP2.54
Rot. Bonds6

About CID 59918704

CID 59918704 (PubChem CID 59918704) has the molecular formula C22H20BN3O4 and a molecular weight of 401.23 g/mol.

Molecular Properties

Compound NameCID 59918704
PubChem CID59918704
Molecular FormulaC22H20BN3O4
Molecular Weight401.23 g/mol
Exact Mass401.15
IUPAC Name—
SMILES[B]/C=C(\NC(=O)c1c(C)cc(C(=O)NCc2cccc3[nH]ccc23)cc1C)C(=O)O
InChIInChI=1S/C22H20BN3O4/c1-12-8-15(9-13(2)19(12)21(28)26-18(10-23)22(29)30)20(27)25-11-14-4-3-5-17-16(14)6-7-24-17/h3-10,24H,11H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/b18-10-
InChIKeyKGPZHXFCFVKQTJ-ZDLGFXPLSA-N
XLogP2.54
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.23
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoic acid
CID 22661330
methyl 2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-phenylprop-2-enoate
CID 74062778
N-(1H-indol-4-ylmethyl)-4-phenoxybenzamide
CID 171059896
N-(1H-indol-4-ylmethyl)propanamide
CID 176935116
methyl 3-[(1H-indol-4-ylmethylcarbamoylamino)methyl]-4-methylbenzoate
CID 166389016
methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate
CID 59038380
2-[1-[4-(1H-indol-4-ylmethylcarbamoyl)anilino]-2-oxoethoxy]benzoic acid
CID 175534859
methyl 3-benzamido-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]propanoate
CID 22661520
methyl (Z)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[[4-[5-(1H-indol-4-ylmethylamino)tetrazol-1-yl]-2,6-dimethylbenzoyl]amino]prop-2-enoate
CID 59038421
1-[3-(dimethylamino)propyl]-3-(1H-indol-4-ylmethyl)-1-methylurea
CID 121496080
methyl (Z)-3-(1,3-benzothiazol-6-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate
CID 59038383
5-acetamido-N-(1H-indol-4-ylmethyl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 177177101

Frequently Asked Questions

What is the IUPAC name of CID 59918704?
The IUPAC name of CID 59918704 (CID 59918704) is not available.
What is the SMILES notation for CID 59918704?
The canonical SMILES for CID 59918704 is [B]/C=C(\NC(=O)c1c(C)cc(C(=O)NCc2cccc3[nH]ccc23)cc1C)C(=O)O.
What is the InChIKey of CID 59918704?
The InChIKey is KGPZHXFCFVKQTJ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H20BN3O4/c1-12-8-15(9-13(2)19(12)21(28)26-18(10-23)22(29)30)20(27)25-11-14-4-3-5-17-16(14)6-7-24-17/h3-10,24H,11H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/b18-10-.
What are the key properties of CID 59918704?
CID 59918704 has a molecular weight of 401.23 g/mol, XLogP of 2.54, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59918704 is sourced from PubChem (CID 59918704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).