2-[(7R)-7-[[2-[4-(dimethylamino)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C25H29N3O3 — CID 54583709

IUPAC2-[(7R)-7-[[2-[4-(dimethylamino)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C)c1ccc(CC(=O)N(C)[C@@H]2CCc3c(CC(=O)O)c4ccccc4n3C2)cc1
InChIInChI=1S/C25H29N3O3/c1-26(2)18-10-8-17(9-11-18)14-24(29)27(3)19-12-13-23-21(15-25(30)31)20-6-4-5-7-22(20)28(23)16-19/h4-11,19H,12-16H2,1-3H3,(H,30,31)/t19-/m1/s1
InChIKeyJEVAAGRODMVIKM-LJQANCHMSA-N
MW419.53 g/mol
LogP3.35
Rot. Bonds6

About 2-[(7R)-7-[[2-[4-(dimethylamino)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[(7R)-7-[[2-[4-(dimethylamino)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 54583709) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[(7R)-7-[[2-[4-(dimethylamino)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(7R)-7-[[2-[4-(dimethylamino)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID54583709
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2-[(7R)-7-[[2-[4-(dimethylamino)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C)c1ccc(CC(=O)N(C)[C@@H]2CCc3c(CC(=O)O)c4ccccc4n3C2)cc1
InChIInChI=1S/C25H29N3O3/c1-26(2)18-10-8-17(9-11-18)14-24(29)27(3)19-12-13-23-21(15-25(30)31)20-6-4-5-7-22(20)28(23)16-19/h4-11,19H,12-16H2,1-3H3,(H,30,31)/t19-/m1/s1
InChIKeyJEVAAGRODMVIKM-LJQANCHMSA-N
XLogP3.35
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-7-[[2-[4-(dimethylamino)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[(7R)-7-[[2-[4-(dimethylamino)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 54583709) is 2-[(7R)-7-[[2-[4-(dimethylamino)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[(7R)-7-[[2-[4-(dimethylamino)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[(7R)-7-[[2-[4-(dimethylamino)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(C)c1ccc(CC(=O)N(C)[C@@H]2CCc3c(CC(=O)O)c4ccccc4n3C2)cc1.
What is the InChIKey of 2-[(7R)-7-[[2-[4-(dimethylamino)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is JEVAAGRODMVIKM-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-26(2)18-10-8-17(9-11-18)14-24(29)27(3)19-12-13-23-21(15-25(30)31)20-6-4-5-7-22(20)28(23)16-19/h4-11,19H,12-16H2,1-3H3,(H,30,31)/t19-/m1/s1.
What are the key properties of 2-[(7R)-7-[[2-[4-(dimethylamino)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[(7R)-7-[[2-[4-(dimethylamino)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 419.53 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-7-[[2-[4-(dimethylamino)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 54583709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).