N-[4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-9-yl]formamide

C27H25ClN4O4 — CID 87899084

IUPACN-[4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-9-yl]formamide
SMILESCN(C)CCCOc1cc2c(cc1NC=O)c1c3c(c(-c4ccccc4Cl)cc1n2C)C(=O)NC3=O
InChIInChI=1S/C27H25ClN4O4/c1-31(2)9-6-10-36-22-13-20-17(11-19(22)29-14-33)23-21(32(20)3)12-16(15-7-4-5-8-18(15)28)24-25(23)27(35)30-26(24)34/h4-5,7-8,11-14H,6,9-10H2,1-3H3,(H,29,33)(H,30,34,35)
InChIKeyNVMMHOXBKHGIHP-UHFFFAOYSA-N
MW504.97 g/mol
LogP4.43
Rot. Bonds8

About N-[4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-9-yl]formamide

N-[4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-9-yl]formamide (PubChem CID 87899084) has the molecular formula C27H25ClN4O4 and a molecular weight of 504.97 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-9-yl]formamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-9-yl]formamide
PubChem CID87899084
Molecular FormulaC27H25ClN4O4
Molecular Weight504.97 g/mol
Exact Mass504.16
IUPAC NameN-[4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-9-yl]formamide
SMILESCN(C)CCCOc1cc2c(cc1NC=O)c1c3c(c(-c4ccccc4Cl)cc1n2C)C(=O)NC3=O
InChIInChI=1S/C27H25ClN4O4/c1-31(2)9-6-10-36-22-13-20-17(11-19(22)29-14-33)23-21(32(20)3)12-16(15-7-4-5-8-18(15)28)24-25(23)27(35)30-26(24)34/h4-5,7-8,11-14H,6,9-10H2,1-3H3,(H,29,33)(H,30,34,35)
InChIKeyNVMMHOXBKHGIHP-UHFFFAOYSA-N
XLogP4.43
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.97
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-9-yl]formamide?
The IUPAC name of N-[4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-9-yl]formamide (CID 87899084) is N-[4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-9-yl]formamide.
What is the SMILES notation for N-[4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-9-yl]formamide?
The canonical SMILES for N-[4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-9-yl]formamide is CN(C)CCCOc1cc2c(cc1NC=O)c1c3c(c(-c4ccccc4Cl)cc1n2C)C(=O)NC3=O.
What is the InChIKey of N-[4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-9-yl]formamide?
The InChIKey is NVMMHOXBKHGIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O4/c1-31(2)9-6-10-36-22-13-20-17(11-19(22)29-14-33)23-21(32(20)3)12-16(15-7-4-5-8-18(15)28)24-25(23)27(35)30-26(24)34/h4-5,7-8,11-14H,6,9-10H2,1-3H3,(H,29,33)(H,30,34,35).
What are the key properties of N-[4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-9-yl]formamide?
N-[4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-9-yl]formamide has a molecular weight of 504.97 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-9-yl]formamide is sourced from PubChem (CID 87899084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).