2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethylcarbamic acid

C20H26ClN3O4 — CID 141222095

IUPAC2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethylcarbamic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc2c(Cl)cn(CCNC(=O)O)c2c1)C1CC1
InChIInChI=1S/C20H26ClN3O4/c1-20(2,3)28-19(27)24(14-5-6-14)11-13-4-7-15-16(21)12-23(17(15)10-13)9-8-22-18(25)26/h4,7,10,12,14,22H,5-6,8-9,11H2,1-3H3,(H,25,26)
InChIKeyOZPVPDIPXOVJFH-UHFFFAOYSA-N
MW407.90 g/mol
LogP4.46
Rot. Bonds6

About 2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethylcarbamic acid

2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethylcarbamic acid (PubChem CID 141222095) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is 2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethylcarbamic acid
PubChem CID141222095
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC Name2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethylcarbamic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc2c(Cl)cn(CCNC(=O)O)c2c1)C1CC1
InChIInChI=1S/C20H26ClN3O4/c1-20(2,3)28-19(27)24(14-5-6-14)11-13-4-7-15-16(21)12-23(17(15)10-13)9-8-22-18(25)26/h4,7,10,12,14,22H,5-6,8-9,11H2,1-3H3,(H,25,26)
InChIKeyOZPVPDIPXOVJFH-UHFFFAOYSA-N
XLogP4.46
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethylcarbamic acid with MolForge

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Related Compounds

(2R)-N-{(1R)-1-[3-chloro-1-(3-methoxypropyl)-1H-indol-6-yl]ethyl}-N-cyclopropylpiperazine-2-carboxamide
CID 66551445
(2R)-N-[(1S)-1-[3-chloro-1-(3-methoxypropyl)indol-6-yl]ethyl]-N-cyclopropylpiperazine-2-carboxamide
CID 68309966
tert-butyl N-[2-(5-chloro-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate
CID 54582767
tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-chloro-1H-indol-3-yl)ethyl]carbamate
CID 54583727
tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(6-chloro-1H-indol-3-yl)ethyl]carbamate
CID 54584699
tert-butyl N-[2-(6-chloro-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate
CID 54585673
US11053226, Example 146
CID 146630508
Ethyl 3-[1-[(4-chlorophenyl)methylamino]but-3-enyl]indole-1-carboxylate
CID 24204946
tert-butyl (S)-(1-(6-chloro-5-fluoro-1H-indol-3-yl)propan-2-yl)carbamate
CID 66965464
tert-butyl 3-(2-((tert-butoxycarbonyl)amino)ethyl)-1H-indole-1-carboxylate
CID 12065804
tert-Butyl ((1H-indol-6-yl)methyl)carbamate
CID 58686842
Tert-butyl N-[2-(1-methyl-1H-indol-3-YL)ethyl]carbamate
CID 71202127

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethylcarbamic acid?
The IUPAC name of 2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethylcarbamic acid (CID 141222095) is 2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethylcarbamic acid?
The canonical SMILES for 2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethylcarbamic acid is CC(C)(C)OC(=O)N(Cc1ccc2c(Cl)cn(CCNC(=O)O)c2c1)C1CC1.
What is the InChIKey of 2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethylcarbamic acid?
The InChIKey is OZPVPDIPXOVJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O4/c1-20(2,3)28-19(27)24(14-5-6-14)11-13-4-7-15-16(21)12-23(17(15)10-13)9-8-22-18(25)26/h4,7,10,12,14,22H,5-6,8-9,11H2,1-3H3,(H,25,26).
What are the key properties of 2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethylcarbamic acid?
2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethylcarbamic acid has a molecular weight of 407.90 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethylcarbamic acid is sourced from PubChem (CID 141222095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).