tert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate

C19H25ClN4O3 — CID 68602421

IUPACtert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C(N)C1
InChIInChI=1S/C19H25ClN4O3/c1-19(2,3)27-18(26)24-7-6-15(13(21)10-24)23-17(25)16-9-11-8-12(20)4-5-14(11)22-16/h4-5,8-9,13,15,22H,6-7,10,21H2,1-3H3,(H,23,25)/t13?,15-/m0/s1
InChIKeyQWVZNLCVWGHPNW-WUJWULDRSA-N
MW392.89 g/mol
LogP2.89
Rot. Bonds2

About tert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate

tert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 68602421) has the molecular formula C19H25ClN4O3 and a molecular weight of 392.89 g/mol. Its IUPAC name is tert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate
PubChem CID68602421
Molecular FormulaC19H25ClN4O3
Molecular Weight392.89 g/mol
Exact Mass392.16
IUPAC Nametert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C(N)C1
InChIInChI=1S/C19H25ClN4O3/c1-19(2,3)27-18(26)24-7-6-15(13(21)10-24)23-17(25)16-9-11-8-12(20)4-5-14(11)22-16/h4-5,8-9,13,15,22H,6-7,10,21H2,1-3H3,(H,23,25)/t13?,15-/m0/s1
InChIKeyQWVZNLCVWGHPNW-WUJWULDRSA-N
XLogP2.89
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[3-[[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate
CID 91268112
N-[(4S)-1-acetyl-3-hydroxypiperidin-4-yl]-5-chloro-1H-indole-2-carboxamide
CID 163527865
N-[(1R,2R)-2-aminocyclopentyl]-5-chloro-1H-indole-2-carboxamide
CID 18442871
tert-butyl 4-[3-[1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-3-oxoprop-1-ynyl]piperidine-1-carboxylate
CID 66786135
tert-butyl (3S,4R)-3-amino-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
CID 91327008
N-[(1R,2R)-2-amino-4,4-bis(methoxymethyl)cyclopentyl]-5-chloro-1H-indole-2-carboxamide
CID 18442866
5-chloro-N-cyclopropyl-1H-indole-2-carboxamide
CID 53016250
N-[(1R,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-1H-indole-2-carboxamide
CID 18442852
tert-butyl (3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 154077993
tert-butyl 1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 66785253
ethyl (1R,3S,4R)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride
CID 67056797
N-[(3aR,5R,6S,7aS)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide
CID 68907064

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate (CID 68602421) is tert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C(N)C1.
What is the InChIKey of tert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is QWVZNLCVWGHPNW-WUJWULDRSA-N. The full InChI is InChI=1S/C19H25ClN4O3/c1-19(2,3)27-18(26)24-7-6-15(13(21)10-24)23-17(25)16-9-11-8-12(20)4-5-14(11)22-16/h4-5,8-9,13,15,22H,6-7,10,21H2,1-3H3,(H,23,25)/t13?,15-/m0/s1.
What are the key properties of tert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate?
tert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 392.89 g/mol, XLogP of 2.89, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 68602421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).