N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(1-methylindol-3-yl)butanamide

C25H26N4O3 — CID 99871349

IUPACN-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(1-methylindol-3-yl)butanamide
SMILESCn1cc(CCCC(=O)Nc2ccc3c(c2)C(=O)N2CCC[C@@H]2C(=O)N3)c2ccccc21
InChIInChI=1S/C25H26N4O3/c1-28-15-16(18-7-2-3-8-21(18)28)6-4-10-23(30)26-17-11-12-20-19(14-17)25(32)29-13-5-9-22(29)24(31)27-20/h2-3,7-8,11-12,14-15,22H,4-6,9-10,13H2,1H3,(H,26,30)(H,27,31)/t22-/m1/s1
InChIKeyHOVMURBJIXDEEC-JOCHJYFZSA-N
MW430.51 g/mol
LogP3.70
Rot. Bonds5

About N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(1-methylindol-3-yl)butanamide

N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(1-methylindol-3-yl)butanamide (PubChem CID 99871349) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(1-methylindol-3-yl)butanamide.

Molecular Properties

Compound NameN-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(1-methylindol-3-yl)butanamide
PubChem CID99871349
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC NameN-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(1-methylindol-3-yl)butanamide
SMILESCn1cc(CCCC(=O)Nc2ccc3c(c2)C(=O)N2CCC[C@@H]2C(=O)N3)c2ccccc21
InChIInChI=1S/C25H26N4O3/c1-28-15-16(18-7-2-3-8-21(18)28)6-4-10-23(30)26-17-11-12-20-19(14-17)25(32)29-13-5-9-22(29)24(31)27-20/h2-3,7-8,11-12,14-15,22H,4-6,9-10,13H2,1H3,(H,26,30)(H,27,31)/t22-/m1/s1
InChIKeyHOVMURBJIXDEEC-JOCHJYFZSA-N
XLogP3.70
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(1-methylindol-3-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(1-methylindol-3-yl)butanamide?
The IUPAC name of N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(1-methylindol-3-yl)butanamide (CID 99871349) is N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(1-methylindol-3-yl)butanamide.
What is the SMILES notation for N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(1-methylindol-3-yl)butanamide?
The canonical SMILES for N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(1-methylindol-3-yl)butanamide is Cn1cc(CCCC(=O)Nc2ccc3c(c2)C(=O)N2CCC[C@@H]2C(=O)N3)c2ccccc21.
What is the InChIKey of N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(1-methylindol-3-yl)butanamide?
The InChIKey is HOVMURBJIXDEEC-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-28-15-16(18-7-2-3-8-21(18)28)6-4-10-23(30)26-17-11-12-20-19(14-17)25(32)29-13-5-9-22(29)24(31)27-20/h2-3,7-8,11-12,14-15,22H,4-6,9-10,13H2,1H3,(H,26,30)(H,27,31)/t22-/m1/s1.
What are the key properties of N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(1-methylindol-3-yl)butanamide?
N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(1-methylindol-3-yl)butanamide has a molecular weight of 430.51 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(1-methylindol-3-yl)butanamide is sourced from PubChem (CID 99871349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).