N-[1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]propanamide

C27H29N5O — CID 155510447

IUPACN-[1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]propanamide
SMILESCCC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIInChI=1S/C27H29N5O/c1-3-25(33)29-23-14-9-15-24-21(23)16-18(2)32(24)27-30-22-13-8-7-12-20(22)26(31-27)28-17-19-10-5-4-6-11-19/h4-6,9-11,14-16H,3,7-8,12-13,17H2,1-2H3,(H,29,33)(H,28,30,31)
InChIKeyBWUMEZPEXDBZAP-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.57
Rot. Bonds6

About N-[1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]propanamide

N-[1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]propanamide (PubChem CID 155510447) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]propanamide.

Molecular Properties

Compound NameN-[1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]propanamide
PubChem CID155510447
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC NameN-[1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]propanamide
SMILESCCC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIInChI=1S/C27H29N5O/c1-3-25(33)29-23-14-9-15-24-21(23)16-18(2)32(24)27-30-22-13-8-7-12-20(22)26(31-27)28-17-19-10-5-4-6-11-19/h4-6,9-11,14-16H,3,7-8,12-13,17H2,1-2H3,(H,29,33)(H,28,30,31)
InChIKeyBWUMEZPEXDBZAP-UHFFFAOYSA-N
XLogP5.57
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]propanamide?
The IUPAC name of N-[1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]propanamide (CID 155510447) is N-[1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]propanamide.
What is the SMILES notation for N-[1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]propanamide?
The canonical SMILES for N-[1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]propanamide is CCC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)CCCC2.
What is the InChIKey of N-[1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]propanamide?
The InChIKey is BWUMEZPEXDBZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-3-25(33)29-23-14-9-15-24-21(23)16-18(2)32(24)27-30-22-13-8-7-12-20(22)26(31-27)28-17-19-10-5-4-6-11-19/h4-6,9-11,14-16H,3,7-8,12-13,17H2,1-2H3,(H,29,33)(H,28,30,31).
What are the key properties of N-[1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]propanamide?
N-[1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]propanamide has a molecular weight of 439.56 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]propanamide is sourced from PubChem (CID 155510447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).