(3R)-2'-[2-(4-methylpiperazin-1-yl)acetyl]spiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one

C25H27N5O2 — CID 29102721

IUPAC(3R)-2'-[2-(4-methylpiperazin-1-yl)acetyl]spiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one
SMILESCN1CCN(CC(=O)N2CCc3c([nH]c4ccccc34)[C@]23C(=O)Nc2ccccc23)CC1
InChIInChI=1S/C25H27N5O2/c1-28-12-14-29(15-13-28)16-22(31)30-11-10-18-17-6-2-4-8-20(17)26-23(18)25(30)19-7-3-5-9-21(19)27-24(25)32/h2-9,26H,10-16H2,1H3,(H,27,32)/t25-/m1/s1
InChIKeyKNXNFZNQVLNUGG-RUZDIDTESA-N
MW429.52 g/mol
LogP2.00
Rot. Bonds2

About (3R)-2'-[2-(4-methylpiperazin-1-yl)acetyl]spiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one

(3R)-2'-[2-(4-methylpiperazin-1-yl)acetyl]spiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one (PubChem CID 29102721) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (3R)-2'-[2-(4-methylpiperazin-1-yl)acetyl]spiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one.

Molecular Properties

Compound Name(3R)-2'-[2-(4-methylpiperazin-1-yl)acetyl]spiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one
PubChem CID29102721
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name(3R)-2'-[2-(4-methylpiperazin-1-yl)acetyl]spiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one
SMILESCN1CCN(CC(=O)N2CCc3c([nH]c4ccccc34)[C@]23C(=O)Nc2ccccc23)CC1
InChIInChI=1S/C25H27N5O2/c1-28-12-14-29(15-13-28)16-22(31)30-11-10-18-17-6-2-4-8-20(17)26-23(18)25(30)19-7-3-5-9-21(19)27-24(25)32/h2-9,26H,10-16H2,1H3,(H,27,32)/t25-/m1/s1
InChIKeyKNXNFZNQVLNUGG-RUZDIDTESA-N
XLogP2.00
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-5-bromo-2'-butanoylspiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one
CID 40854034
(1S)-1'-methyl-2-(3-methylbutanoyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 8016017
(1R)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 41285627
(1S)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 41285631
(1S)-2-acetyl-1'-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 7097380
(1S)-5'-bromo-1'-methyl-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 40853701
(1R)-5'-bromo-1'-methyl-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 40853699
2-(4-methylpiperazin-1-yl)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;dihydrochloride
CID 21156229
(1R)-N-ethyl-2'-oxo-1'-propylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2-carboxamide
CID 8016632
1'-methyl-2'-oxo-N-propylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2-carboxamide
CID 17198074
(1R)-6-chloro-1'-methyl-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 8016607
(1S)-6-chloro-1'-methyl-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 8016608

Frequently Asked Questions

What is the IUPAC name of (3R)-2'-[2-(4-methylpiperazin-1-yl)acetyl]spiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one?
The IUPAC name of (3R)-2'-[2-(4-methylpiperazin-1-yl)acetyl]spiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one (CID 29102721) is (3R)-2'-[2-(4-methylpiperazin-1-yl)acetyl]spiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one.
What is the SMILES notation for (3R)-2'-[2-(4-methylpiperazin-1-yl)acetyl]spiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one?
The canonical SMILES for (3R)-2'-[2-(4-methylpiperazin-1-yl)acetyl]spiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one is CN1CCN(CC(=O)N2CCc3c([nH]c4ccccc34)[C@]23C(=O)Nc2ccccc23)CC1.
What is the InChIKey of (3R)-2'-[2-(4-methylpiperazin-1-yl)acetyl]spiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one?
The InChIKey is KNXNFZNQVLNUGG-RUZDIDTESA-N. The full InChI is InChI=1S/C25H27N5O2/c1-28-12-14-29(15-13-28)16-22(31)30-11-10-18-17-6-2-4-8-20(17)26-23(18)25(30)19-7-3-5-9-21(19)27-24(25)32/h2-9,26H,10-16H2,1H3,(H,27,32)/t25-/m1/s1.
What are the key properties of (3R)-2'-[2-(4-methylpiperazin-1-yl)acetyl]spiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one?
(3R)-2'-[2-(4-methylpiperazin-1-yl)acetyl]spiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one has a molecular weight of 429.52 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2'-[2-(4-methylpiperazin-1-yl)acetyl]spiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one is sourced from PubChem (CID 29102721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).