1-chloroethyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]-(1-chloroethoxycarbonyl)amino]piperidine-1-carboxylate

C30H29Cl2FN4O6S — CID 118293073

IUPAC1-chloroethyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]-(1-chloroethoxycarbonyl)amino]piperidine-1-carboxylate
SMILESCC(Cl)OC(=O)N1CCC(N(C(=O)OC(C)Cl)c2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)CC1
InChIInChI=1S/C30H29Cl2FN4O6S/c1-19(31)42-29(38)35-14-12-23(13-15-35)37(30(39)43-20(2)32)28-11-8-21(17-34-28)26-18-36(27-16-22(33)9-10-25(26)27)44(40,41)24-6-4-3-5-7-24/h3-11,16-20,23H,12-15H2,1-2H3
InChIKeyYVOATNYWHNVBTQ-UHFFFAOYSA-N
MW663.56 g/mol
LogP6.79
Rot. Bonds7

About 1-chloroethyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]-(1-chloroethoxycarbonyl)amino]piperidine-1-carboxylate

1-chloroethyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]-(1-chloroethoxycarbonyl)amino]piperidine-1-carboxylate (PubChem CID 118293073) has the molecular formula C30H29Cl2FN4O6S and a molecular weight of 663.56 g/mol. Its IUPAC name is 1-chloroethyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]-(1-chloroethoxycarbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name1-chloroethyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]-(1-chloroethoxycarbonyl)amino]piperidine-1-carboxylate
PubChem CID118293073
Molecular FormulaC30H29Cl2FN4O6S
Molecular Weight663.56 g/mol
Exact Mass662.12
IUPAC Name1-chloroethyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]-(1-chloroethoxycarbonyl)amino]piperidine-1-carboxylate
SMILESCC(Cl)OC(=O)N1CCC(N(C(=O)OC(C)Cl)c2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)CC1
InChIInChI=1S/C30H29Cl2FN4O6S/c1-19(31)42-29(38)35-14-12-23(13-15-35)37(30(39)43-20(2)32)28-11-8-21(17-34-28)26-18-36(27-16-22(33)9-10-25(26)27)44(40,41)24-6-4-3-5-7-24/h3-11,16-20,23H,12-15H2,1-2H3
InChIKeyYVOATNYWHNVBTQ-UHFFFAOYSA-N
XLogP6.79
TPSA111.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.56
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-6-fluoro-3-(6-piperidin-1-yl-3-pyridinyl)indole
CID 162101082
ethyl 2-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]amino]butanoate;hydrochloride
CID 118292990
1-[4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidin-1-yl]-4-methylsulfonylbutan-1-one
CID 118065096
3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxamide
CID 118060632
1-[4-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]piperazin-1-yl]ethanone
CID 118060143
2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]acetamide
CID 118060424
N'-[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]ethane-1,2-diamine
CID 118293137
3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylcyclobutane-1-carboxamide
CID 118060230
1-(benzenesulfonyl)-6-fluoro-3-[1-[1-(4-methylsulfonylbutyl)piperidin-4-yl]pyrazol-4-yl]indole
CID 118064883
1-(benzenesulfonyl)-6-(4-fluorophenyl)-3-pyridin-3-ylindole
CID 67843534
1-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]phenyl]-3-chloropropan-2-one
CID 160618600
2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylcarbamic acid
CID 118064766

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]-(1-chloroethoxycarbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of 1-chloroethyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]-(1-chloroethoxycarbonyl)amino]piperidine-1-carboxylate (CID 118293073) is 1-chloroethyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]-(1-chloroethoxycarbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for 1-chloroethyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]-(1-chloroethoxycarbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for 1-chloroethyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]-(1-chloroethoxycarbonyl)amino]piperidine-1-carboxylate is CC(Cl)OC(=O)N1CCC(N(C(=O)OC(C)Cl)c2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)CC1.
What is the InChIKey of 1-chloroethyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]-(1-chloroethoxycarbonyl)amino]piperidine-1-carboxylate?
The InChIKey is YVOATNYWHNVBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2FN4O6S/c1-19(31)42-29(38)35-14-12-23(13-15-35)37(30(39)43-20(2)32)28-11-8-21(17-34-28)26-18-36(27-16-22(33)9-10-25(26)27)44(40,41)24-6-4-3-5-7-24/h3-11,16-20,23H,12-15H2,1-2H3.
What are the key properties of 1-chloroethyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]-(1-chloroethoxycarbonyl)amino]piperidine-1-carboxylate?
1-chloroethyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]-(1-chloroethoxycarbonyl)amino]piperidine-1-carboxylate has a molecular weight of 663.56 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]-(1-chloroethoxycarbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 118293073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).