7-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-1,2-dimethyl-3H-indene-4-carboxamide

C21H25N3O2 — CID 147779324

IUPAC7-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-1,2-dimethyl-3H-indene-4-carboxamide
SMILESCC#CC(=O)N[C@H]1CCCN(c2ccc(C(N)=O)c3c2C(C)=C(C)C3)C1
InChIInChI=1S/C21H25N3O2/c1-4-6-19(25)23-15-7-5-10-24(12-15)18-9-8-16(21(22)26)17-11-13(2)14(3)20(17)18/h8-9,15H,5,7,10-12H2,1-3H3,(H2,22,26)(H,23,25)/t15-/m0/s1
InChIKeyHHMBQCDUYOUNRX-HNNXBMFYSA-N
MW351.45 g/mol
LogP2.24
Rot. Bonds3

About 7-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-1,2-dimethyl-3H-indene-4-carboxamide

7-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-1,2-dimethyl-3H-indene-4-carboxamide (PubChem CID 147779324) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 7-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-1,2-dimethyl-3H-indene-4-carboxamide.

Molecular Properties

Compound Name7-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-1,2-dimethyl-3H-indene-4-carboxamide
PubChem CID147779324
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name7-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-1,2-dimethyl-3H-indene-4-carboxamide
SMILESCC#CC(=O)N[C@H]1CCCN(c2ccc(C(N)=O)c3c2C(C)=C(C)C3)C1
InChIInChI=1S/C21H25N3O2/c1-4-6-19(25)23-15-7-5-10-24(12-15)18-9-8-16(21(22)26)17-11-13(2)14(3)20(17)18/h8-9,15H,5,7,10-12H2,1-3H3,(H2,22,26)(H,23,25)/t15-/m0/s1
InChIKeyHHMBQCDUYOUNRX-HNNXBMFYSA-N
XLogP2.24
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-1,2-dimethyl-3H-indene-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-dimethyl-7-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-3H-indene-4-carboxamide
CID 146896327
1,2-dimethyl-7-[(1-prop-2-ynoylpiperidin-3-yl)amino]-3H-indene-4-carboxamide
CID 149302688
2,3-dimethyl-4-[3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide
CID 121294025
7-[(3S)-3-[but-2-ynoyl(ethyl)amino]piperidin-1-yl]-6-fluoro-1,2-dimethyl-3H-indene-4-carboxamide
CID 158025825
N-[1-(1H-imidazo[4,5-c]pyridin-4-yl)piperidin-3-yl]but-2-ynamide
CID 174240244
2,3-dimethyl-4-[3-(prop-2-ynoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide
CID 121294036
4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 121294057
4-[3-[but-2-ynoyl(methyl)amino]piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide
CID 121293852
6-methyl-2-[3-(methylamino)piperidin-1-yl]pyridine-3-carboxamide
CID 55086445
8-[(3S,5S)-3-(but-2-ynoylamino)-5-fluoropiperidin-1-yl]-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide
CID 163739167
4-[3-(methanesulfonamido)piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide
CID 130416260
(1-phenylpiperidin-3-yl)urea
CID 121416777

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-1,2-dimethyl-3H-indene-4-carboxamide?
The IUPAC name of 7-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-1,2-dimethyl-3H-indene-4-carboxamide (CID 147779324) is 7-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-1,2-dimethyl-3H-indene-4-carboxamide.
What is the SMILES notation for 7-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-1,2-dimethyl-3H-indene-4-carboxamide?
The canonical SMILES for 7-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-1,2-dimethyl-3H-indene-4-carboxamide is CC#CC(=O)N[C@H]1CCCN(c2ccc(C(N)=O)c3c2C(C)=C(C)C3)C1.
What is the InChIKey of 7-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-1,2-dimethyl-3H-indene-4-carboxamide?
The InChIKey is HHMBQCDUYOUNRX-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-4-6-19(25)23-15-7-5-10-24(12-15)18-9-8-16(21(22)26)17-11-13(2)14(3)20(17)18/h8-9,15H,5,7,10-12H2,1-3H3,(H2,22,26)(H,23,25)/t15-/m0/s1.
What are the key properties of 7-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-1,2-dimethyl-3H-indene-4-carboxamide?
7-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-1,2-dimethyl-3H-indene-4-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-1,2-dimethyl-3H-indene-4-carboxamide is sourced from PubChem (CID 147779324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).