N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine

C25H30N4O — CID 130337876

IUPACN-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine
SMILESCCn1c(C#CCNc2ccc(C)nc2)cc2cc(CNC3CCOCC3)ccc21
InChIInChI=1S/C25H30N4O/c1-3-29-24(5-4-12-26-23-8-6-19(2)27-18-23)16-21-15-20(7-9-25(21)29)17-28-22-10-13-30-14-11-22/h6-9,15-16,18,22,26,28H,3,10-14,17H2,1-2H3
InChIKeyRTGAOVPNDAYPPZ-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.10
Rot. Bonds6

About N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine

N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine (PubChem CID 130337876) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine.

Molecular Properties

Compound NameN-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine
PubChem CID130337876
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC NameN-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine
SMILESCCn1c(C#CCNc2ccc(C)nc2)cc2cc(CNC3CCOCC3)ccc21
InChIInChI=1S/C25H30N4O/c1-3-29-24(5-4-12-26-23-8-6-19(2)27-18-23)16-21-15-20(7-9-25(21)29)17-28-22-10-13-30-14-11-22/h6-9,15-16,18,22,26,28H,3,10-14,17H2,1-2H3
InChIKeyRTGAOVPNDAYPPZ-UHFFFAOYSA-N
XLogP4.10
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine with MolForge

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Related Compounds

1-[2-(Dimethylamino)ethyl]-3-[4-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea
CID 163286331
1-(9-ethyl-9H-carbazol-3-yl)-N-(pyridin-3-ylmethyl)methanamine
CID 4722575
N-[(1-benzylindol-3-yl)methyl]pyridin-3-amine
CID 1497577
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-pyridin-3-yl-1H-indole
CID 10108241
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-pyridin-4-yl-1H-indole
CID 10356828
5-[4-(4-Benzyl-piperidin-1-yl)-but-1-ynyl]-1H-indole
CID 10641073
2,8-Dimethyl-5-(2-pyrazine-2-ylethyl)-gamma-carboline
CID 54583938
US10660877, Example 776
CID 134329690
1-(Oxan-4-yl)-3-pyridin-4-ylpyrrolo[2,3-c]pyridine
CID 156015853
4-methyl-N-({1-[2-(morpholin-4-yl)ethyl]-1H-indol-3-yl}methyl)aniline, 10
CID 44603604
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-pyridin-2-yl-1H-indole
CID 10062773
3-(4-piperazin-1-ylphenyl)-5-pyridin-3-yl-1H-indole
CID 57390288

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine?
The IUPAC name of N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine (CID 130337876) is N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine.
What is the SMILES notation for N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine?
The canonical SMILES for N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine is CCn1c(C#CCNc2ccc(C)nc2)cc2cc(CNC3CCOCC3)ccc21.
What is the InChIKey of N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine?
The InChIKey is RTGAOVPNDAYPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-3-29-24(5-4-12-26-23-8-6-19(2)27-18-23)16-21-15-20(7-9-25(21)29)17-28-22-10-13-30-14-11-22/h6-9,15-16,18,22,26,28H,3,10-14,17H2,1-2H3.
What are the key properties of N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine?
N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine has a molecular weight of 402.54 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine is sourced from PubChem (CID 130337876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).