3-amino-1-[3-[2-[(dimethylamino)methyl]azirine-1-carbonyl]-1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one

C27H31N5O3 — CID 143083554

IUPAC3-amino-1-[3-[2-[(dimethylamino)methyl]azirine-1-carbonyl]-1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
SMILESCc1ccc2[nH]c3c(c2c1)CC(C(=O)N1C=C1CN(C)C)N(C(=O)CCN)C3c1cccc(O)c1
InChIInChI=1S/C27H31N5O3/c1-16-7-8-22-20(11-16)21-13-23(27(35)31-15-18(31)14-30(2)3)32(24(34)9-10-28)26(25(21)29-22)17-5-4-6-19(33)12-17/h4-8,11-12,15,23,26,29,33H,9-10,13-14,28H2,1-3H3
InChIKeyVIAVDFQZUZNXEM-UHFFFAOYSA-N
MW473.58 g/mol
LogP2.62
Rot. Bonds6

About 3-amino-1-[3-[2-[(dimethylamino)methyl]azirine-1-carbonyl]-1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one

3-amino-1-[3-[2-[(dimethylamino)methyl]azirine-1-carbonyl]-1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one (PubChem CID 143083554) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 3-amino-1-[3-[2-[(dimethylamino)methyl]azirine-1-carbonyl]-1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-[2-[(dimethylamino)methyl]azirine-1-carbonyl]-1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
PubChem CID143083554
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name3-amino-1-[3-[2-[(dimethylamino)methyl]azirine-1-carbonyl]-1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
SMILESCc1ccc2[nH]c3c(c2c1)CC(C(=O)N1C=C1CN(C)C)N(C(=O)CCN)C3c1cccc(O)c1
InChIInChI=1S/C27H31N5O3/c1-16-7-8-22-20(11-16)21-13-23(27(35)31-15-18(31)14-30(2)3)32(24(34)9-10-28)26(25(21)29-22)17-5-4-6-19(33)12-17/h4-8,11-12,15,23,26,29,33H,9-10,13-14,28H2,1-3H3
InChIKeyVIAVDFQZUZNXEM-UHFFFAOYSA-N
XLogP2.62
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-amino-1-[3-[2-[(dimethylamino)methyl]azirine-1-carbonyl]-1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
The IUPAC name of 3-amino-1-[3-[2-[(dimethylamino)methyl]azirine-1-carbonyl]-1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one (CID 143083554) is 3-amino-1-[3-[2-[(dimethylamino)methyl]azirine-1-carbonyl]-1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[3-[2-[(dimethylamino)methyl]azirine-1-carbonyl]-1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[3-[2-[(dimethylamino)methyl]azirine-1-carbonyl]-1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one is Cc1ccc2[nH]c3c(c2c1)CC(C(=O)N1C=C1CN(C)C)N(C(=O)CCN)C3c1cccc(O)c1.
What is the InChIKey of 3-amino-1-[3-[2-[(dimethylamino)methyl]azirine-1-carbonyl]-1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
The InChIKey is VIAVDFQZUZNXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-16-7-8-22-20(11-16)21-13-23(27(35)31-15-18(31)14-30(2)3)32(24(34)9-10-28)26(25(21)29-22)17-5-4-6-19(33)12-17/h4-8,11-12,15,23,26,29,33H,9-10,13-14,28H2,1-3H3.
What are the key properties of 3-amino-1-[3-[2-[(dimethylamino)methyl]azirine-1-carbonyl]-1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
3-amino-1-[3-[2-[(dimethylamino)methyl]azirine-1-carbonyl]-1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one has a molecular weight of 473.58 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-[2-[(dimethylamino)methyl]azirine-1-carbonyl]-1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one is sourced from PubChem (CID 143083554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).