tert-butyl 1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate

C20H26ClN3O3 — CID 66785253

IUPACtert-butyl 1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(N)CCCCC1NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C20H26ClN3O3/c1-19(2,3)27-18(26)20(22)9-5-4-6-16(20)24-17(25)15-11-12-10-13(21)7-8-14(12)23-15/h7-8,10-11,16,23H,4-6,9,22H2,1-3H3,(H,24,25)
InChIKeyAHGRZZDJPCEAPS-UHFFFAOYSA-N
MW391.90 g/mol
LogP3.53
Rot. Bonds3

About tert-butyl 1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate

tert-butyl 1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate (PubChem CID 66785253) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is tert-butyl 1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate
PubChem CID66785253
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Nametert-butyl 1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(N)CCCCC1NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C20H26ClN3O3/c1-19(2,3)27-18(26)20(22)9-5-4-6-16(20)24-17(25)15-11-12-10-13(21)7-8-14(12)23-15/h7-8,10-11,16,23H,4-6,9,22H2,1-3H3,(H,24,25)
InChIKeyAHGRZZDJPCEAPS-UHFFFAOYSA-N
XLogP3.53
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[3-[1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-3-oxoprop-1-ynyl]piperidine-1-carboxylate
CID 66786135
5-chloro-N-cyclopropyl-1H-indole-2-carboxamide
CID 53016250
tert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate
CID 68602421
tert-butyl 4-[3-[[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate
CID 91268112
N-[(1R,2R)-2-aminocyclopentyl]-5-chloro-1H-indole-2-carboxamide
CID 18442871
N-[2-amino-2-(5-chloro-1H-indole-2-carbonyl)cyclohexyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide
CID 66786586
N-[2-amino-2-(5-chloro-1H-indole-2-carbonyl)cyclohexyl]-5-pyridin-4-yl-1,3-thiazole-2-carboxamide
CID 66786155
N-[2-amino-2-(5-chloro-1H-indole-2-carbonyl)cyclohexyl]-5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 66785735
[(1S,3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate
CID 59677041
N-[(1R,2R)-2-amino-4,4-bis(methoxymethyl)cyclopentyl]-5-chloro-1H-indole-2-carboxamide
CID 18442866
N-[(1R,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-1H-indole-2-carboxamide
CID 18442852
N-[(3aS,5R,6S,7aR)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide
CID 68905442

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate (CID 66785253) is tert-butyl 1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1(N)CCCCC1NC(=O)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of tert-butyl 1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate?
The InChIKey is AHGRZZDJPCEAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-19(2,3)27-18(26)20(22)9-5-4-6-16(20)24-17(25)15-11-12-10-13(21)7-8-14(12)23-15/h7-8,10-11,16,23H,4-6,9,22H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl 1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate?
tert-butyl 1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate has a molecular weight of 391.90 g/mol, XLogP of 3.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 66785253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).