(6S)-N-[2-(cyclopropylamino)-2-oxoethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide

C25H33N3O3 — CID 25196433

IUPAC(6S)-N-[2-(cyclopropylamino)-2-oxoethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCN(CC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@H](C2CCOCC2)C1
InChIInChI=1S/C25H33N3O3/c1-27(15-24(29)26-19-5-6-19)25(30)18-4-8-23-21(14-18)20-13-17(3-7-22(20)28(23)2)16-9-11-31-12-10-16/h4,8,14,16-17,19H,3,5-7,9-13,15H2,1-2H3,(H,26,29)/t17-/m0/s1
InChIKeyLBJXQEHAPRESNJ-KRWDZBQOSA-N
MW423.56 g/mol
LogP3.06
Rot. Bonds5

About (6S)-N-[2-(cyclopropylamino)-2-oxoethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide

(6S)-N-[2-(cyclopropylamino)-2-oxoethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide (PubChem CID 25196433) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is (6S)-N-[2-(cyclopropylamino)-2-oxoethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound Name(6S)-N-[2-(cyclopropylamino)-2-oxoethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
PubChem CID25196433
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name(6S)-N-[2-(cyclopropylamino)-2-oxoethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCN(CC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@H](C2CCOCC2)C1
InChIInChI=1S/C25H33N3O3/c1-27(15-24(29)26-19-5-6-19)25(30)18-4-8-23-21(14-18)20-13-17(3-7-22(20)28(23)2)16-9-11-31-12-10-16/h4,8,14,16-17,19H,3,5-7,9-13,15H2,1-2H3,(H,26,29)/t17-/m0/s1
InChIKeyLBJXQEHAPRESNJ-KRWDZBQOSA-N
XLogP3.06
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[2-(cyclopropylamino)-2-oxoethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of (6S)-N-[2-(cyclopropylamino)-2-oxoethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide (CID 25196433) is (6S)-N-[2-(cyclopropylamino)-2-oxoethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for (6S)-N-[2-(cyclopropylamino)-2-oxoethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for (6S)-N-[2-(cyclopropylamino)-2-oxoethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide is CN(CC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@H](C2CCOCC2)C1.
What is the InChIKey of (6S)-N-[2-(cyclopropylamino)-2-oxoethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The InChIKey is LBJXQEHAPRESNJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-27(15-24(29)26-19-5-6-19)25(30)18-4-8-23-21(14-18)20-13-17(3-7-22(20)28(23)2)16-9-11-31-12-10-16/h4,8,14,16-17,19H,3,5-7,9-13,15H2,1-2H3,(H,26,29)/t17-/m0/s1.
What are the key properties of (6S)-N-[2-(cyclopropylamino)-2-oxoethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
(6S)-N-[2-(cyclopropylamino)-2-oxoethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[2-(cyclopropylamino)-2-oxoethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 25196433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).