propanedioic acid;4-(prop-2-enylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide

C18H21N3O5 — CID 21460836

IUPACpropanedioic acid;4-(prop-2-enylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide
SMILESC=CCNC1Cc2c[nH]c3ccc(C(N)=O)c(c23)C1.O=C(O)CC(=O)O
InChIInChI=1S/C15H17N3O.C3H4O4/c1-2-5-17-10-6-9-8-18-13-4-3-11(15(16)19)12(7-10)14(9)13;4-2(5)1-3(6)7/h2-4,8,10,17-18H,1,5-7H2,(H2,16,19);1H2,(H,4,5)(H,6,7)
InChIKeyLXRLZCPVSDZRAA-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.06
Rot. Bonds6

About propanedioic acid;4-(prop-2-enylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide

propanedioic acid;4-(prop-2-enylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide (PubChem CID 21460836) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is propanedioic acid;4-(prop-2-enylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide.

Molecular Properties

Compound Namepropanedioic acid;4-(prop-2-enylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide
PubChem CID21460836
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Namepropanedioic acid;4-(prop-2-enylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide
SMILESC=CCNC1Cc2c[nH]c3ccc(C(N)=O)c(c23)C1.O=C(O)CC(=O)O
InChIInChI=1S/C15H17N3O.C3H4O4/c1-2-5-17-10-6-9-8-18-13-4-3-11(15(16)19)12(7-10)14(9)13;4-2(5)1-3(6)7/h2-4,8,10,17-18H,1,5-7H2,(H2,16,19);1H2,(H,4,5)(H,6,7)
InChIKeyLXRLZCPVSDZRAA-UHFFFAOYSA-N
XLogP1.06
TPSA145.51 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[ethyl(methyl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide
CID 21460821
7-(prop-2-enylamino)-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 15379739
4-(propylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid
CID 23358119
4-[ethyl(methyl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxylic acid
CID 23358101
4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid
CID 23358090
1-[4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-yl]-2-methylpropan-1-one
CID 19750794
7-(prop-2-enylamino)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 18331831
4-[methyl(propan-2-yl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid
CID 23358087
benzyl carbamate;N-prop-2-enylcyclohexanamine
CID 156861851
(E)-but-2-enedioic acid;4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-ol
CID 19828708
6-methoxy-N,N-dimethyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine;oxalic acid
CID 13356525
(3S)-8-chloro-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-3,4-dihydro-2H-chromene-5-carboxamide
CID 25139653

Frequently Asked Questions

What is the IUPAC name of propanedioic acid;4-(prop-2-enylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide?
The IUPAC name of propanedioic acid;4-(prop-2-enylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide (CID 21460836) is propanedioic acid;4-(prop-2-enylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide.
What is the SMILES notation for propanedioic acid;4-(prop-2-enylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide?
The canonical SMILES for propanedioic acid;4-(prop-2-enylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide is C=CCNC1Cc2c[nH]c3ccc(C(N)=O)c(c23)C1.O=C(O)CC(=O)O.
What is the InChIKey of propanedioic acid;4-(prop-2-enylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide?
The InChIKey is LXRLZCPVSDZRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O.C3H4O4/c1-2-5-17-10-6-9-8-18-13-4-3-11(15(16)19)12(7-10)14(9)13;4-2(5)1-3(6)7/h2-4,8,10,17-18H,1,5-7H2,(H2,16,19);1H2,(H,4,5)(H,6,7).
What are the key properties of propanedioic acid;4-(prop-2-enylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide?
propanedioic acid;4-(prop-2-enylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide has a molecular weight of 359.38 g/mol, XLogP of 1.06, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propanedioic acid;4-(prop-2-enylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide is sourced from PubChem (CID 21460836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).