N-[4-[4-amino-7-[3-[2-(1-methylpyrrolidin-2-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

About N-[4-[4-amino-7-[3-[2-(1-methylpyrrolidin-2-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[4-amino-7-[3-[2-(1-methylpyrrolidin-2-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 68679437) has the molecular formula C34H38N6O2S and a molecular weight of 594.79 g/mol. Its IUPAC name is N-[4-[4-amino-7-[3-[2-(1-methylpyrrolidin-2-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name	N-[4-[4-amino-7-[3-[2-(1-methylpyrrolidin-2-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
PubChem CID	68679437
Molecular Formula	C34H38N6O2S
Molecular Weight	594.79 g/mol
Exact Mass	594.28
IUPAC Name	N-[4-[4-amino-7-[3-[2-(1-methylpyrrolidin-2-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILES	COc1cc(-c2csc3c(C=CCNCCC4CCCN4C)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChI	InChI=1S/C34H38N6O2S/c1-39-17-7-10-25(39)14-16-36-15-6-9-24-20-37-33(35)31-26(21-43-32(24)31)22-12-13-27(30(19-22)42-3)38-34(41)29-18-23-8-4-5-11-28(23)40(29)2/h4-6,8-9,11-13,18-21,25,36H,7,10,14-17H2,1-3H3,(H2,35,37)(H,38,41)
InChIKey	CWJROAJKXADOTF-UHFFFAOYSA-N
XLogP	6.39
TPSA	97.44 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.79
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[3-[2-(1-methylpyrrolidin-2-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The IUPAC name of N-[4-[4-amino-7-[3-[2-(1-methylpyrrolidin-2-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 68679437) is N-[4-[4-amino-7-[3-[2-(1-methylpyrrolidin-2-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

What is the SMILES notation for N-[4-[4-amino-7-[3-[2-(1-methylpyrrolidin-2-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The canonical SMILES for N-[4-[4-amino-7-[3-[2-(1-methylpyrrolidin-2-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2csc3c(C=CCNCCC4CCCN4C)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.

What is the InChIKey of N-[4-[4-amino-7-[3-[2-(1-methylpyrrolidin-2-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The InChIKey is CWJROAJKXADOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O2S/c1-39-17-7-10-25(39)14-16-36-15-6-9-24-20-37-33(35)31-26(21-43-32(24)31)22-12-13-27(30(19-22)42-3)38-34(41)29-18-23-8-4-5-11-28(23)40(29)2/h4-6,8-9,11-13,18-21,25,36H,7,10,14-17H2,1-3H3,(H2,35,37)(H,38,41).

What are the key properties of N-[4-[4-amino-7-[3-[2-(1-methylpyrrolidin-2-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

N-[4-[4-amino-7-[3-[2-(1-methylpyrrolidin-2-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 594.79 g/mol, XLogP of 6.39, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[3-[2-(1-methylpyrrolidin-2-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 68679437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).