(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-7-yl)piperazin-1-yl]propan-1-one

C20H22ClN5O — CID 52949939

IUPAC(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-7-yl)piperazin-1-yl]propan-1-one
SMILESN[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccnc3cc[nH]c23)CC1
InChIInChI=1S/C20H22ClN5O/c21-15-3-1-14(2-4-15)13-16(22)20(27)26-11-9-25(10-12-26)18-6-8-23-17-5-7-24-19(17)18/h1-8,16,24H,9-13,22H2/t16-/m1/s1
InChIKeyDTQVYSNEFFXKTJ-MRXNPFEDSA-N
MW383.88 g/mol
LogP2.43
Rot. Bonds4

About (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-7-yl)piperazin-1-yl]propan-1-one

(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-7-yl)piperazin-1-yl]propan-1-one (PubChem CID 52949939) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-7-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-7-yl)piperazin-1-yl]propan-1-one
PubChem CID52949939
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-7-yl)piperazin-1-yl]propan-1-one
SMILESN[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccnc3cc[nH]c23)CC1
InChIInChI=1S/C20H22ClN5O/c21-15-3-1-14(2-4-15)13-16(22)20(27)26-11-9-25(10-12-26)18-6-8-23-17-5-7-24-19(17)18/h1-8,16,24H,9-13,22H2/t16-/m1/s1
InChIKeyDTQVYSNEFFXKTJ-MRXNPFEDSA-N
XLogP2.43
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[7-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-heptyl]-3-(1H-indol-3-yl)propionamide
CID 11156598
N-[5-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-hexyl]-3-(1H-indol-3-yl)propionamide
CID 11249115
N-[8-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-octyl]-3-(1H-indol-3-yl)propionamide
CID 11249560
N-[7-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-heptyl]-2-(1H-indol-3-yl)acetamide
CID 11283475
N-[6-(6-Chloro-1,2,3,4-tetrahydro-acridin-9-ylamino)-hexyl]4-(1H-Indol-3-yl)-butyramide
CID 11341331
N-[5-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-pentyl]-4-(1H-indol-3-yl)butyramide
CID 11432076
6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-N-[2-(1H-indol-3-yl)ethyl]hexanamide
CID 11562215
7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-N-[2-(1H-indol-3-yl)ethyl]heptanamide
CID 11599119
(2S)-2-amino-3-(1H-indol-3-yl)-N-{5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}propanamide
CID 10172738
N-[5-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-pentyl]-3-(1H-indol-3-yl)propionamide
CID 11167725
N-[9-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-nonyl]-3-(1H-indol-3-yl)propionamide
CID 11444151
N-(3-{[3-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-propyl]methylamino}propyl)-3-(1H-indol-3-yl)propionamide
CID 11455392

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-7-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-7-yl)piperazin-1-yl]propan-1-one (CID 52949939) is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-7-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-7-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-7-yl)piperazin-1-yl]propan-1-one is N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccnc3cc[nH]c23)CC1.
What is the InChIKey of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-7-yl)piperazin-1-yl]propan-1-one?
The InChIKey is DTQVYSNEFFXKTJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22ClN5O/c21-15-3-1-14(2-4-15)13-16(22)20(27)26-11-9-25(10-12-26)18-6-8-23-17-5-7-24-19(17)18/h1-8,16,24H,9-13,22H2/t16-/m1/s1.
What are the key properties of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-7-yl)piperazin-1-yl]propan-1-one?
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-7-yl)piperazin-1-yl]propan-1-one has a molecular weight of 383.88 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-7-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 52949939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).