(3R)-N-methyl-2-[2-[[4-(methylideneamino)-3-[(Z)-prop-1-enyl]anilino]methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

About (3R)-N-methyl-2-[2-[[4-(methylideneamino)-3-[(Z)-prop-1-enyl]anilino]methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

(3R)-N-methyl-2-[2-[[4-(methylideneamino)-3-[(Z)-prop-1-enyl]anilino]methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (PubChem CID 134315995) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is (3R)-N-methyl-2-[2-[[4-(methylideneamino)-3-[(Z)-prop-1-enyl]anilino]methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name	(3R)-N-methyl-2-[2-[[4-(methylideneamino)-3-[(Z)-prop-1-enyl]anilino]methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
PubChem CID	134315995
Molecular Formula	C29H29N5O3
Molecular Weight	495.58 g/mol
Exact Mass	495.23
IUPAC Name	(3R)-N-methyl-2-[2-[[4-(methylideneamino)-3-[(Z)-prop-1-enyl]anilino]methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
SMILES	C=Nc1ccc(NCc2occc2C(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]2C(=O)NC)cc1/C=C\C
InChI	InChI=1S/C29H29N5O3/c1-4-7-18-14-19(10-11-23(18)30-2)32-16-27-21(12-13-37-27)29(36)34-17-25-22(15-26(34)28(35)31-3)20-8-5-6-9-24(20)33-25/h4-14,26,32-33H,2,15-17H2,1,3H3,(H,31,35)/b7-4-/t26-/m1/s1
InChIKey	DFFHRWSVNXTYIZ-ZZLVHEHTSA-N
XLogP	5.05
TPSA	102.73 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R)-N-methyl-2-[2-[[4-(methylideneamino)-3-[(Z)-prop-1-enyl]anilino]methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

The IUPAC name of (3R)-N-methyl-2-[2-[[4-(methylideneamino)-3-[(Z)-prop-1-enyl]anilino]methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (CID 134315995) is (3R)-N-methyl-2-[2-[[4-(methylideneamino)-3-[(Z)-prop-1-enyl]anilino]methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

What is the SMILES notation for (3R)-N-methyl-2-[2-[[4-(methylideneamino)-3-[(Z)-prop-1-enyl]anilino]methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

The canonical SMILES for (3R)-N-methyl-2-[2-[[4-(methylideneamino)-3-[(Z)-prop-1-enyl]anilino]methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is C=Nc1ccc(NCc2occc2C(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]2C(=O)NC)cc1/C=C\C.

What is the InChIKey of (3R)-N-methyl-2-[2-[[4-(methylideneamino)-3-[(Z)-prop-1-enyl]anilino]methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

The InChIKey is DFFHRWSVNXTYIZ-ZZLVHEHTSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-4-7-18-14-19(10-11-23(18)30-2)32-16-27-21(12-13-37-27)29(36)34-17-25-22(15-26(34)28(35)31-3)20-8-5-6-9-24(20)33-25/h4-14,26,32-33H,2,15-17H2,1,3H3,(H,31,35)/b7-4-/t26-/m1/s1.

What are the key properties of (3R)-N-methyl-2-[2-[[4-(methylideneamino)-3-[(Z)-prop-1-enyl]anilino]methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

(3R)-N-methyl-2-[2-[[4-(methylideneamino)-3-[(Z)-prop-1-enyl]anilino]methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide has a molecular weight of 495.58 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-methyl-2-[2-[[4-(methylideneamino)-3-[(Z)-prop-1-enyl]anilino]methyl]furan-3-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 134315995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).