CID 59303208

C27H26BClN6O7S — CID 59303208

IUPAC—
SMILES[B]C(=O)NNS(=O)(=O)c1ccc2c3c(cc([N+](=O)[O-])c2c1)N(C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1)CC3CCl
InChIInChI=1S/C27H26BClN6O7S/c1-33(2)7-8-42-17-3-6-21-15(9-17)10-22(30-21)26(36)34-14-16(13-29)25-19-5-4-18(43(40,41)32-31-27(28)37)11-20(19)23(35(38)39)12-24(25)34/h3-6,9-12,16,30,32H,7-8,13-14H2,1-2H3,(H,31,37)
InChIKeyJBEXNKSXZCEHEL-UHFFFAOYSA-N
MW624.87 g/mol
LogP3.22
Rot. Bonds10

About CID 59303208

CID 59303208 (PubChem CID 59303208) has the molecular formula C27H26BClN6O7S and a molecular weight of 624.87 g/mol.

Molecular Properties

Compound NameCID 59303208
PubChem CID59303208
Molecular FormulaC27H26BClN6O7S
Molecular Weight624.87 g/mol
Exact Mass624.14
IUPAC Name—
SMILES[B]C(=O)NNS(=O)(=O)c1ccc2c3c(cc([N+](=O)[O-])c2c1)N(C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1)CC3CCl
InChIInChI=1S/C27H26BClN6O7S/c1-33(2)7-8-42-17-3-6-21-15(9-17)10-22(30-21)26(36)34-14-16(13-29)25-19-5-4-18(43(40,41)32-31-27(28)37)11-20(19)23(35(38)39)12-24(25)34/h3-6,9-12,16,30,32H,7-8,13-14H2,1-2H3,(H,31,37)
InChIKeyJBEXNKSXZCEHEL-UHFFFAOYSA-N
XLogP3.22
TPSA166.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.87
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 59725619
CID 59725619
1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indole-7-carbonitrile
CID 11548090
1,3-bis[2-[1-(chloromethyl)-7-(2-hydroxyethylsulfamoyl)-5-nitro-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]urea
CID 42602104
tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate
CID 122180011
[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
CID 76720673
5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide
CID 46184696
(1S)-5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide
CID 46184953
2-[2-[8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carbonyl]-1H-indol-5-yl]-1-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]ethanone
CID 165071220
2-[[1-(chloromethyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-5-nitro-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl dihydrogen phosphate
CID 46185226
8-(chloromethyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide
CID 122213229
[(1S)-1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone
CID 89440999
2-[[1-(bromomethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl dihydrogen phosphate
CID 54753792

Frequently Asked Questions

What is the IUPAC name of CID 59303208?
The IUPAC name of CID 59303208 (CID 59303208) is not available.
What is the SMILES notation for CID 59303208?
The canonical SMILES for CID 59303208 is [B]C(=O)NNS(=O)(=O)c1ccc2c3c(cc([N+](=O)[O-])c2c1)N(C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1)CC3CCl.
What is the InChIKey of CID 59303208?
The InChIKey is JBEXNKSXZCEHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BClN6O7S/c1-33(2)7-8-42-17-3-6-21-15(9-17)10-22(30-21)26(36)34-14-16(13-29)25-19-5-4-18(43(40,41)32-31-27(28)37)11-20(19)23(35(38)39)12-24(25)34/h3-6,9-12,16,30,32H,7-8,13-14H2,1-2H3,(H,31,37).
What are the key properties of CID 59303208?
CID 59303208 has a molecular weight of 624.87 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59303208 is sourced from PubChem (CID 59303208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).