(5-chloro-3-phenyl-1H-indol-2-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone;hydrochloride

C22H23Cl2N3O — CID 154893872

IUPAC(5-chloro-3-phenyl-1H-indol-2-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone;hydrochloride
SMILESCl.O=C(c1[nH]c2ccc(Cl)cc2c1-c1ccccc1)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C22H22ClN3O.ClH/c23-15-6-9-19-18(12-15)20(14-4-2-1-3-5-14)21(25-19)22(27)26-16-7-8-17(26)13-24-11-10-16;/h1-6,9,12,16-17,24-25H,7-8,10-11,13H2;1H/t16-,17+;/m1./s1
InChIKeyMPIREUPUQFRPBY-PPPUBMIESA-N
MW416.35 g/mol
LogP4.88
Rot. Bonds2

About (5-chloro-3-phenyl-1H-indol-2-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone;hydrochloride

(5-chloro-3-phenyl-1H-indol-2-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone;hydrochloride (PubChem CID 154893872) has the molecular formula C22H23Cl2N3O and a molecular weight of 416.35 g/mol. Its IUPAC name is (5-chloro-3-phenyl-1H-indol-2-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(5-chloro-3-phenyl-1H-indol-2-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone;hydrochloride
PubChem CID154893872
Molecular FormulaC22H23Cl2N3O
Molecular Weight416.35 g/mol
Exact Mass415.12
IUPAC Name(5-chloro-3-phenyl-1H-indol-2-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone;hydrochloride
SMILESCl.O=C(c1[nH]c2ccc(Cl)cc2c1-c1ccccc1)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C22H22ClN3O.ClH/c23-15-6-9-19-18(12-15)20(14-4-2-1-3-5-14)21(25-19)22(27)26-16-7-8-17(26)13-24-11-10-16;/h1-6,9,12,16-17,24-25H,7-8,10-11,13H2;1H/t16-,17+;/m1./s1
InChIKeyMPIREUPUQFRPBY-PPPUBMIESA-N
XLogP4.88
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-1,4-diazepan-2-one
CID 56914150
(5-chloro-3-phenyl-1H-indol-2-yl)-[(2S)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methanone
CID 95863161
5-chloro-N-(2,3-dihydro-1H-inden-2-yl)-3-phenyl-1H-indole-2-carboxamide
CID 91094574
5-chloro-N-(2-oxopiperidin-3-yl)-3-phenyl-1H-indole-2-carboxamide
CID 70764541
6-chloro-3-pyrrolidin-3-yl-1H-quinazoline-2,4-dione
CID 117261221
N-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)acetamide
CID 44561346
5-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-3-phenyl-1H-indole-2-carboxamide
CID 56882195
5-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-phenyl-1H-indole-2-carboxamide
CID 131932809
6-chloro-3-[3-(2-chlorophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 2879879
methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
CID 45240232
3-[(3R)-2-acetyl-3-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 136718570
[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[3-(5-methylfuran-2-yl)phenyl]methanone;hydrochloride
CID 154900493

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-phenyl-1H-indol-2-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone;hydrochloride?
The IUPAC name of (5-chloro-3-phenyl-1H-indol-2-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone;hydrochloride (CID 154893872) is (5-chloro-3-phenyl-1H-indol-2-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone;hydrochloride.
What is the SMILES notation for (5-chloro-3-phenyl-1H-indol-2-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone;hydrochloride?
The canonical SMILES for (5-chloro-3-phenyl-1H-indol-2-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone;hydrochloride is Cl.O=C(c1[nH]c2ccc(Cl)cc2c1-c1ccccc1)N1[C@H]2CCNC[C@@H]1CC2.
What is the InChIKey of (5-chloro-3-phenyl-1H-indol-2-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone;hydrochloride?
The InChIKey is MPIREUPUQFRPBY-PPPUBMIESA-N. The full InChI is InChI=1S/C22H22ClN3O.ClH/c23-15-6-9-19-18(12-15)20(14-4-2-1-3-5-14)21(25-19)22(27)26-16-7-8-17(26)13-24-11-10-16;/h1-6,9,12,16-17,24-25H,7-8,10-11,13H2;1H/t16-,17+;/m1./s1.
What are the key properties of (5-chloro-3-phenyl-1H-indol-2-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone;hydrochloride?
(5-chloro-3-phenyl-1H-indol-2-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone;hydrochloride has a molecular weight of 416.35 g/mol, XLogP of 4.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-phenyl-1H-indol-2-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone;hydrochloride is sourced from PubChem (CID 154893872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).