(2S)-2-amino-1-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-imidazol-5-yl)propan-1-one

C17H18ClN5O — CID 70755477

IUPAC(2S)-2-amino-1-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-imidazol-5-yl)propan-1-one
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N1CCc2[nH]c3c(Cl)cccc3c2C1
InChIInChI=1S/C17H18ClN5O/c18-13-3-1-2-11-12-8-23(5-4-15(12)22-16(11)13)17(24)14(19)6-10-7-20-9-21-10/h1-3,7,9,14,22H,4-6,8,19H2,(H,20,21)/t14-/m0/s1
InChIKeyNIFWATPEKKDSRD-AWEZNQCLSA-N
MW343.82 g/mol
LogP2.00
Rot. Bonds3

About (2S)-2-amino-1-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-imidazol-5-yl)propan-1-one

(2S)-2-amino-1-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-imidazol-5-yl)propan-1-one (PubChem CID 70755477) has the molecular formula C17H18ClN5O and a molecular weight of 343.82 g/mol. Its IUPAC name is (2S)-2-amino-1-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-imidazol-5-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-imidazol-5-yl)propan-1-one
PubChem CID70755477
Molecular FormulaC17H18ClN5O
Molecular Weight343.82 g/mol
Exact Mass343.12
IUPAC Name(2S)-2-amino-1-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-imidazol-5-yl)propan-1-one
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N1CCc2[nH]c3c(Cl)cccc3c2C1
InChIInChI=1S/C17H18ClN5O/c18-13-3-1-2-11-12-8-23(5-4-15(12)22-16(11)13)17(24)14(19)6-10-7-20-9-21-10/h1-3,7,9,14,22H,4-6,8,19H2,(H,20,21)/t14-/m0/s1
InChIKeyNIFWATPEKKDSRD-AWEZNQCLSA-N
XLogP2.00
TPSA90.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)propan-1-one
CID 154570954
1-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-morpholin-4-ylpropan-1-one
CID 70750174
(2S)-2-amino-1-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-(1H-imidazol-5-yl)propan-1-one;dihydrochloride
CID 171340028
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 169421529
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propan-1-one
CID 163307972
N-[(2S)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]acetamide
CID 118791022
(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[(4R)-3-methyl-1,3-thiazolidin-4-yl]methanone
CID 70775068
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 169420006
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CID 70781886
(2S)-1-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-amino-3-(1H-imidazol-5-yl)propan-1-one
CID 56869213
chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57466385
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CID 110667883

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-imidazol-5-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-1-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-imidazol-5-yl)propan-1-one (CID 70755477) is (2S)-2-amino-1-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-imidazol-5-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-imidazol-5-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-1-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-imidazol-5-yl)propan-1-one is N[C@@H](Cc1cnc[nH]1)C(=O)N1CCc2[nH]c3c(Cl)cccc3c2C1.
What is the InChIKey of (2S)-2-amino-1-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-imidazol-5-yl)propan-1-one?
The InChIKey is NIFWATPEKKDSRD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18ClN5O/c18-13-3-1-2-11-12-8-23(5-4-15(12)22-16(11)13)17(24)14(19)6-10-7-20-9-21-10/h1-3,7,9,14,22H,4-6,8,19H2,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-1-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-imidazol-5-yl)propan-1-one?
(2S)-2-amino-1-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-imidazol-5-yl)propan-1-one has a molecular weight of 343.82 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-imidazol-5-yl)propan-1-one is sourced from PubChem (CID 70755477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).